Atoms: H₂Sn₂

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

Stability
Energy above convex hull [eV/atom]	0.171
Heat of formation [eV/atom]	0.171
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.236
Band gap (HSE06) [eV]	0.685
Band gap (G₀W₀) [eV]	1.043

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.706	0.000	0.000	Yes
2	-2.353	4.075	0.000	Yes
3	0.000	0.000	17.976	No

Lengths [Å]	4.706	4.706	17.976
Angles [°]	90.000	90.000	120.000

Convex hull

H2Sn2 (2HSn-1)
Heat of formation [eV/atom]	0.17
Energy above convex hull [eV/atom]	0.17

Monolayers from C2DB
H2Sn2, (2HSn-1)	0.17 eV/atom
Sn4, (4Sn-1)	0.26 eV/atom
SnH4, (1SnH4-1)	0.36 eV/atom
Sn2, (2Sn-1)	0.44 eV/atom
SnH2, (1SnH2-1)	0.49 eV/atom

Bulk crystals from OQMD123
H2	0.00 eV/atom
Sn2	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	29.66	7.89	-0.00
yy	7.87	29.54	-0.00
xy	0.00	0.00	22.12

Stiffness tensor eigenvalues
Eigenvalue 0	21.72 N/m
Eigenvalue 1	22.12 N/m
Eigenvalue 2	37.48 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	-3.77	-3.65	0.14
M	0.91	-3.60	4.12
K	1.25	1.33	0.11
kVBM	-3.77	-3.65	0.14

	xx	yy	xy
Band Gap	-5.69	-5.67	0.01

DCB (eV)	xx	yy	xy
Γ	-9.45	-9.32	0.14
M	-0.71	-7.46	6.12
K	-0.91	-0.81	0.07
kCBM	-9.45	-9.32	0.14

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.03 m0
Max eff. mass	0.03 m0
DOS eff. mass	0.03 m0
Crystal coordinates	[0.000, -0.000]
Warping parameter	-0.000
Barrier height	> 260.1 meV
Distance to barrier	> 0.0153 Å-1

Property (CBM)	Value
Min eff. mass	0.03 m0
Max eff. mass	0.03 m0
DOS eff. mass	0.03 m0
Crystal coordinates	[-0.000, 0.000]
Warping parameter	0.000
Barrier height	> 556.6 meV
Distance to barrier	> 0.0153 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	0.68
KVP: Direct band gap (HSE06) [eV]	0.68
Valence band maximum wrt. vacuum level (HSE06)	-5.05 eV
Conduction band minimum wrt. vacuum level (HSE06)	-4.37 eV

Electronic band structure (G₀W₀@PBE)

Property	Value
Band gap (G₀W₀) [eV]	1.04
Direct band gap (G₀W₀) [eV]	1.04
Valence band maximum wrt. vacuum level (G₀W₀)	-5.49 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-4.45 eV

Born charges

ZSnij	ux	uy	uz
Px	0.68	0.00	0.00
Py	-0.00	0.68	-0.00
Pz	-0.00	-0.00	0.26

ZHij	ux	uy	uz
Px	-0.68	0.00	-0.00
Py	0.00	-0.68	0.00
Pz	-0.00	-0.00	-0.26

ZSnij	ux	uy	uz
Px	0.68	0.00	0.00
Py	-0.00	0.68	-0.00
Pz	0.00	0.00	0.26

ZHij	ux	uy	uz
Px	-0.68	-0.00	-0.00
Py	0.00	-0.68	0.00
Pz	-0.00	-0.00	-0.26

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	7.294
Static interband polarizability at (y) [Å]	7.294
Static interband polarizability at (z) [Å]	0.301
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Optical absorption (BSE and RPA)

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.29

Bader charges

#	Chemical symbol	Charges [|e|]
0	Sn	0.31
1	Sn	0.32
2	H	-0.32
3	H	-0.32

Miscellaneous

Miscellaneous details
Unique ID	2HSn-1
Number of atoms	4
Number of species	2
Formula	H2Sn2
Reduced formula	HSn
Stoichiometry	AB
Unit cell area [Å2]	19.178
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/HSn/H2Sn2-2d3c4b88b3c3
Old uid	H2Sn2-2d3c4b88b3c3
Inversion symmetry	Yes
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18
Band gap [eV]	0.236
gap_dir	0.236
gap_dir_nosoc	0.474
Vacuum level [eV]	1.973
Fermi level [eV]	-2.687
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	0.685

Miscellaneous details
gap_dir_hse	0.685
vbm_hse	-3.078
cbm_hse	-2.393
Band gap (G₀W₀) [eV]	1.043
gap_dir_gw	1.043
vbm_gw	-3.521
cbm_gw	-2.479
E_B	0.288
Static interband polarizability at (x) [Å]	7.294
Static interband polarizability at (y) [Å]	7.294
Static interband polarizability at (z) [Å]	0.301
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-14.077
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]	0.171
Heat of formation [eV/atom]	0.171