Atoms: CO₂Zr₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.172
Heat of formation [eV/atom]	-2.288
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.950
Band gap (HSE06) [eV]	1.729

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.300	-0.000	0.000	Yes
2	-1.650	2.858	0.000	Yes
3	0.000	0.000	19.610	No

Lengths [Å]	3.300	3.300	19.610
Angles [°]	90.000	90.000	120.000

Convex hull

CO2Zr2 (1CO2Zr2-1)
Heat of formation [eV/atom]	-2.29
Energy above convex hull [eV/atom]	0.17

Monolayers from C2DB
ZrO2, (1ZrO2-1)	-3.30 eV/atom
Zr4O8, (4ZrO2-1)	-3.14 eV/atom
ZrO2, (1ZrO2-2)	-3.05 eV/atom
ZrO2, (1ZrO2-3)	-2.75 eV/atom
Zr2O6, (2ZrO3-1)	-2.48 eV/atom
CO2Zr2, (1CO2Zr2-1)	-2.29 eV/atom
O2Zr2, (2OZr-1)	-2.23 eV/atom
O2Zr2, (2OZr-2)	-2.05 eV/atom
O2Zr2, (2OZr-3)	-1.95 eV/atom
O2Zr2, (2OZr-4)	-1.81 eV/atom
C2O2Zr3, (1C2O2Zr3-1)	-1.80 eV/atom
OZr, (1OZr-1)	-1.69 eV/atom
O2C3Zr4, (1O2C3Zr4-1)	-1.65 eV/atom
C3Zr4, (1C3Zr4-1)	-0.55 eV/atom
C2Zr3, (1C2Zr3-1)	-0.42 eV/atom
C2, (2C-1)	-0.01 eV/atom
C14, (14C-1)	0.74 eV/atom

Bulk crystals from OQMD123
O8Zr4	-3.52 eV/atom
O2Zr6	-1.43 eV/atom
C4O8	-1.35 eV/atom
CZr	-0.88 eV/atom
C4	0.00 eV/atom
O8	0.00 eV/atom
Zr2	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	269.65	80.04	0.01
yy	79.82	269.45	0.00
xy	0.00	0.00	190.93

Stiffness tensor eigenvalues
Eigenvalue 0	189.62 N/m
Eigenvalue 1	190.93 N/m
Eigenvalue 2	349.48 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	2.62	2.57	-0.04
M	2.82	-0.72	3.08
K	7.08	6.86	-0.03
kVBM	2.62	2.57	-0.04

	xx	yy	xy
Band Gap	2.57	5.07	-2.03

DCB (eV)	xx	yy	xy
Γ	0.44	0.23	-0.03
M	5.19	7.64	-2.07
K	0.85	0.84	-0.02
kCBM	5.19	7.64	-2.07

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.37 m0
Max eff. mass	0.38 m0
DOS eff. mass	0.38 m0
Crystal coordinates	[-0.000, 0.000]
Warping parameter	-0.000
Barrier height	> 174.3 meV
Distance to barrier	> 0.0219 Å-1

Property (CBM)	Value
Min eff. mass	0.30 m0
Max eff. mass	2.64 m0
DOS eff. mass	0.89 m0
Crystal coordinates	[0.500, 0.000]
Warping parameter	0.003
Barrier height	> 27.1 meV
Distance to barrier	> 0.0219 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.73
KVP: Direct band gap (HSE06) [eV]	2.87
Valence band maximum wrt. vacuum level (HSE06)	-5.74 eV
Conduction band minimum wrt. vacuum level (HSE06)	-4.01 eV

Born charges

ZZrij	ux	uy	uz
Px	6.22	-0.00	0.00
Py	0.00	6.22	-0.00
Pz	-0.00	-0.00	0.81

ZCij	ux	uy	uz
Px	-5.21	0.00	-0.01
Py	0.00	-5.21	0.00
Pz	-0.00	0.00	-0.47

ZOij	ux	uy	uz
Px	-3.62	-0.00	-0.00
Py	-0.00	-3.62	0.00
Pz	0.00	0.00	-0.58

ZZrij	ux	uy	uz
Px	6.22	-0.00	0.00
Py	0.00	6.22	-0.00
Pz	-0.00	-0.00	0.81

ZOij	ux	uy	uz
Px	-3.62	-0.00	-0.00
Py	-0.00	-3.62	0.00
Pz	0.00	0.00	-0.58

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	5.508
Static interband polarizability at (y) [Å]	5.508
Static interband polarizability at (z) [Å]	0.410
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	25.15
Phonons only (y)	25.84
Phonons only (z)	0.11
Total (phonons + electrons) (x)	30.65
Total (phonons + electrons) (y)	31.35
Total (phonons + electrons) (z)	0.52

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	110.7	2
Mode 3	229.4	1
Mode 4	291.4	2
Mode 5	436.1	2
Mode 6	495.2	2
Mode 7	514.1	1
Mode 8	523.7	1
Mode 9	690.8	1

Bader charges

#	Chemical symbol	Charges [|e|]
0	Zr	2.26
1	Zr	2.26
2	C	-1.98
3	O	-1.27
4	O	-1.27

Miscellaneous

Miscellaneous details
Unique ID	1CO2Zr2-1
Number of atoms	5
Number of species	3
Formula	CO2Zr2
Reduced formula	CO2Zr2
Stoichiometry	AB2C2
Unit cell area [Å2]	9.433
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB2C2/CO2Zr2/CO2Zr2-091a247432d0
Old uid	CO2Zr2-091a247432d0
Inversion symmetry	Yes
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18
Band gap [eV]	0.950
gap_dir	1.812
gap_dir_nosoc	1.835
Vacuum level [eV]	4.867
Fermi level [eV]	0.050
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.729

Miscellaneous details
gap_dir_hse	2.873
vbm_hse	-0.872
cbm_hse	0.856
Static interband polarizability at (x) [Å]	5.508
Static interband polarizability at (y) [Å]	5.508
Static interband polarizability at (z) [Å]	0.410
Static polarizability (phonons) (x) [Å]	25.145
Static polarizability (phonons + electrons) (x) [Å]	30.654
Static polarizability (phonons) (y) [Å]	25.841
Static polarizability (phonons + electrons) (y) [Å]	31.349
Static polarizability (phonons) (z) [Å]	0.108
Static polarizability (phonons + electrons) (z) [Å]	0.518
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-45.712
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]	0.172
Heat of formation [eV/atom]	-2.288