Overview: In₃Se₄

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.025
Heat of formation [eV/atom]	-0.510
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.046	-0.000	0.000	Yes
2	-2.023	3.504	0.000	Yes
3	-0.000	-0.000	40.503	No

Lengths [Å]	4.046	4.046	40.503
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	72
Layer group	p-3m1
Space group number (bulk in AA-stacking)	164
Space group (bulk in AA-stacking)	P-3m1
Point group	-3m
Inversion symmetry	Yes

Structure data
Formula	In3Se4
Stoichiometry	A3B4
Number of atoms	7
Unit cell area [Å2]	14.180
Thickness [Å]	9.844

Stability

Convex hull

In3Se4 (1In3Se4-1)
Heat of formation [eV/atom]	-0.51
Energy above convex hull [eV/atom]	0.03

Monolayers from C2DB
In2Se2 (2InSe-1)	-0.54 eV/atom
In2Se2 (2InSe-2)	-0.53 eV/atom
In4Se6 (2In2Se3-1)	-0.53 eV/atom
In2Se3 (1In2Se3-1)	-0.53 eV/atom
In8Se12 (4In2Se3-1)	-0.51 eV/atom
In3Se4, (1In3Se4-1)	-0.51 eV/atom
In2Se2 (2InSe-3)	-0.50 eV/atom
In2Se3 (1In2Se3-2)	-0.50 eV/atom
Se12In13 (1Se12In13-1)	-0.49 eV/atom
In2Se3 (1In2Se3-3)	-0.48 eV/atom
Se12In14 (2Se6In7-1)	-0.44 eV/atom
Se12In15 (3Se4In5-1)	-0.42 eV/atom
In2Se2 (2InSe-4)	-0.39 eV/atom
In2Se5 (1In2Se5-1)	-0.36 eV/atom
In2Se2 (2InSe-5)	-0.29 eV/atom
In2Se2 (2InSe-6)	-0.23 eV/atom
In2Se4 (2InSe2-1)	-0.22 eV/atom
InSe2 (1InSe2-1)	-0.21 eV/atom
In2Se3 (1In2Se3-4)	-0.16 eV/atom
In2Se4 (2InSe2-2)	-0.16 eV/atom
In2Se4 (2InSe2-3)	-0.11 eV/atom
In2Se4 (2InSe2-4)	-0.04 eV/atom
InSe4 (1InSe4-1)	0.04 eV/atom
Se2 (2Se-1)	0.21 eV/atom
Se2 (2Se-2)	0.29 eV/atom

Bulk crystals from OQMD123
In4Se4	-0.53 eV/atom
In12Se18	-0.53 eV/atom
In	0.00 eV/atom
Se3	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	102.53	33.27	-0.04
yy	31.84	104.80	0.04
xy	-0.00	-0.00	72.12

Stiffness tensor eigenvalues
Eigenvalue 0	71.10 N/m
Eigenvalue 1	72.12 N/m
Eigenvalue 2	136.23 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-5.066

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	In	0.92
1	In	0.98
2	In	0.98
3	Se	-0.64
4	Se	-0.64
5	Se	-0.80
6	Se	-0.80

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	8.894
Interband polarizability (y) [Å]	8.894
Interband polarizability (z) [Å]	0.911
Plasma frequency (x) [eV Å0.5]	9.891
Plasma frequency (y) [eV Å0.5]	9.891

Miscellaneous

Miscellaneous details
Unique ID	1In3Se4-1
Number of atoms	7
Number of species	2
Formula	In3Se4
Reduced formula	In3Se4
Stoichiometry	A3B4
Unit cell area [Å2]	14.180
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/A3B4/In3Se4/In3Se4-f7bec60d577c
Old uid	In3Se4-9913e698b508
Space group (bulk in AA-stacking)	P-3m1
Space group number (bulk in AA-stacking)	164
Point group	-3m
Inversion symmetry	Yes
Layer group number	72
Layer group	p-3m1
2D Bravais type	Hexagonal (hp)
Thickness [Å]	9.844
Structure origin	Lyngby22_LDP
Band gap (PBE) [eV]	0.000

Miscellaneous details
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	3.494
Fermi level wrt. vacuum (PBE) [eV]	-5.066
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	8.894
Interband polarizability (y) [Å]	8.894
Interband polarizability (z) [Å]	0.911
Plasma frequency (x) [eV Å0.5]	9.891
Plasma frequency (y) [eV Å0.5]	9.891
Energy [eV]	-25.787
Magnetic	No
Total magnetic moment [μB]	0.000
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]	0.025
Heat of formation [eV/atom]	-0.510