Atoms: CO₂Ti₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18
Mono/few-layer report(s)	10.1149/2.0401803jes

Stability
Energy above convex hull [eV/atom]	0.112
Heat of formation [eV/atom]	-2.061
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.325
Band gap (HSE06) [eV]	1.295

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.032	-0.000	0.000	Yes
2	-1.516	2.626	0.000	Yes
3	-0.000	0.000	19.426	No

Lengths [Å]	3.032	3.032	19.426
Angles [°]	90.000	90.000	120.000

Convex hull

CO2Ti2 (1CO2Ti2-1)
Heat of formation [eV/atom]	-2.06
Energy above convex hull [eV/atom]	0.11

Monolayers from C2DB
Ti2O4, (2TiO2-1)	-2.96 eV/atom
TiO2, (1TiO2-1)	-2.95 eV/atom
TiO2, (1TiO2-2)	-2.87 eV/atom
Ti4O8, (4TiO2-1)	-2.58 eV/atom
TiO2, (1TiO2-3)	-2.49 eV/atom
O2Ti2, (2OTi-1)	-2.23 eV/atom
Ti2O6, (2TiO3-1)	-2.17 eV/atom
CO2Ti2, (1CO2Ti2-1)	-2.06 eV/atom
O2Ti2, (2OTi-2)	-1.92 eV/atom
O2Ti2, (2OTi-3)	-1.88 eV/atom
C2O2Ti3, (1C2O2Ti3-1)	-1.61 eV/atom
O2C3Ti4, (1O2C3Ti4-1)	-1.50 eV/atom
C3Ti4, (1C3Ti4-1)	-0.52 eV/atom
C2Ti3, (1C2Ti3-1)	-0.38 eV/atom
C2, (2C-1)	-0.01 eV/atom
C14, (14C-1)	0.74 eV/atom

Bulk crystals from OQMD123
O4Ti2	-3.08 eV/atom
O10Ti6	-2.98 eV/atom
O6Ti4	-2.92 eV/atom
O5Ti5	-2.53 eV/atom
OTi2	-1.81 eV/atom
O4Ti12	-1.40 eV/atom
C4O8	-1.35 eV/atom
O2Ti12	-0.82 eV/atom
CTi	-0.81 eV/atom
C5Ti8	-0.73 eV/atom
C4Ti8	-0.65 eV/atom
C4	0.00 eV/atom
O8	0.00 eV/atom
Ti3	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	271.77	80.80	-0.01
yy	81.00	270.75	-0.01
xy	0.00	0.00	191.77

Stiffness tensor eigenvalues
Eigenvalue 0	190.35 N/m
Eigenvalue 1	191.77 N/m
Eigenvalue 2	352.16 N/m

Phonons

Property	Value
Minimum eigenvalue of Hessian [eV/Ų]	-0.00

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	0.92	1.16	0.00
M	2.30	-2.15	4.25
K	7.20	7.13	0.00
kVBM	0.92	1.16	0.00

	xx	yy	xy
Band Gap	2.89	5.69	-2.29

DCB (eV)	xx	yy	xy
Γ	0.46	0.61	0.00
M	3.81	6.84	-2.29
K	-0.19	0.03	0.00
kCBM	3.81	6.84	-2.29

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.23 m0
Max eff. mass	0.24 m0
DOS eff. mass	0.23 m0
Crystal coordinates	[-0.000, 0.000]
Warping parameter	-0.000
Barrier height	> 317.6 meV
Distance to barrier	> 0.0238 Å-1

Property (CBM)	Value
Min eff. mass	0.39 m0
Max eff. mass	4.49 m0
DOS eff. mass	1.33 m0
Crystal coordinates	[0.500, 0.000]
Warping parameter	0.004
Barrier height	> 19.7 meV
Distance to barrier	> 0.0238 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.29
KVP: Direct band gap (HSE06) [eV]	1.99
Valence band maximum wrt. vacuum level (HSE06)	-6.09 eV
Conduction band minimum wrt. vacuum level (HSE06)	-4.80 eV

Born charges

ZTiij	ux	uy	uz
Px	6.95	0.00	0.01
Py	0.00	6.95	-0.00
Pz	-0.00	-0.00	0.62

ZCij	ux	uy	uz
Px	-5.73	-0.00	-0.01
Py	-0.00	-5.73	0.01
Pz	-0.00	0.00	-0.33

ZOij	ux	uy	uz
Px	-4.09	-0.00	-0.00
Py	-0.00	-4.09	0.00
Pz	-0.00	0.00	-0.45

ZTiij	ux	uy	uz
Px	6.95	0.00	0.01
Py	0.00	6.95	-0.00
Pz	-0.00	-0.00	0.62

ZOij	ux	uy	uz
Px	-4.09	-0.00	-0.00
Py	-0.00	-4.09	0.00
Pz	-0.00	0.00	-0.45

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	9.234
Static interband polarizability at (y) [Å]	9.234
Static interband polarizability at (z) [Å]	0.388
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	56.18
Phonons only (y)	56.55
Phonons only (z)	0.07
Total (phonons + electrons) (x)	65.41
Total (phonons + electrons) (y)	65.78
Total (phonons + electrons) (z)	0.46

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.1	3
Mode 2	129.4	2
Mode 3	247.6	2
Mode 4	284.5	1
Mode 5	420.8	2
Mode 6	513.7	2
Mode 7	581.3	1
Mode 8	594.5	1
Mode 9	752.3	1

Bader charges

#	Chemical symbol	Charges [|e|]
0	Ti	1.98
1	Ti	1.98
2	C	-1.71
3	O	-1.12
4	O	-1.12

Miscellaneous

Miscellaneous details
Unique ID	1CO2Ti2-1
Number of atoms	5
Number of species	3
Formula	CO2Ti2
Reduced formula	CO2Ti2
Stoichiometry	AB2C2
Unit cell area [Å2]	7.962
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2C2/CO2Ti2/CO2Ti2-c5bb3a35a784
Old uid	CO2Ti2-c5bb3a35a784
Inversion symmetry	Yes
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18
Band gap [eV]	0.325
gap_dir	0.640
gap_dir_nosoc	0.649
Vacuum level [eV]	4.799
Fermi level [eV]	-0.863
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.295
gap_dir_hse	1.991

Miscellaneous details
vbm_hse	-1.294
cbm_hse	0.000
Static interband polarizability at (x) [Å]	9.234
Static interband polarizability at (y) [Å]	9.234
Static interband polarizability at (z) [Å]	0.388
Static polarizability (phonons) (x) [Å]	56.179
Static polarizability (phonons + electrons) (x) [Å]	65.414
Static polarizability (phonons) (y) [Å]	56.549
Static polarizability (phonons + electrons) (y) [Å]	65.783
Static polarizability (phonons) (z) [Å]	0.069
Static polarizability (phonons + electrons) (z) [Å]	0.457
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-43.153
Mono/few-layer report(s)	10.1149/2.0401803jes
Magnetic state	NM
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	0.000
Magnetic anisotropy energy, yz [meV/unit cell]	0.000
Energy above convex hull [eV/atom]	0.112
Heat of formation [eV/atom]	-2.061