Overview: GeTe₂Fe₃

Structure info
Layer group	p-6m2
Layer group number	78
Structure origin	adhoc_material

Stability
Energy above convex hull [eV/atom]	0.021
Heat of formation [eV/atom]	-0.127
Dynamically stable	Yes

Basic properties
Magnetic	Yes
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.056	0.000	0.000	Yes
2	-2.028	3.513	0.000	Yes
3	0.000	0.000	20.222	No

Lengths [Å]	4.056	4.056	20.222
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	78
Layer group	p-6m2
Space group number (bulk in AA-stacking)	187
Space group (bulk in AA-stacking)	P-6m2
Point group	-6m2
Inversion symmetry	No

Structure data
Formula	Te2Fe3Ge
Stoichiometry	AB2C3
Number of atoms	6
Unit cell area [Å2]	14.248
Thickness [Å]	5.151

Stability

Convex hull

GeTe2Fe3 (1GeTe2Fe3-1)
Heat of formation [eV/atom]	-0.13
Energy above convex hull [eV/atom]	0.02

Monolayers from C2DB
GeTe2Fe3, (1GeTe2Fe3-1)	-0.13 eV/atom
Fe2Te4 (2FeTe2-1)	-0.10 eV/atom
Fe3Te6 (3FeTe2-1)	-0.10 eV/atom
GeTe2Fe4 (1GeTe2Fe4-1)	-0.08 eV/atom
GeTe2Fe5 (1GeTe2Fe5-1)	-0.07 eV/atom
Fe2Te2 (2FeTe-1)	-0.06 eV/atom
FeTe2 (1FeTe2-1)	-0.05 eV/atom
Ge2Te2 (2GeTe-1)	-0.04 eV/atom
FeTe2 (1FeTe2-2)	-0.03 eV/atom
Fe2Te2 (2FeTe-2)	-0.01 eV/atom
GeTe (1GeTe-1)	-0.01 eV/atom
Ge2Te2 (2GeTe-2)	-0.00 eV/atom
Fe2Te2 (2FeTe-3)	0.02 eV/atom
Fe2Te6 (2FeTe3-1)	0.02 eV/atom
Fe3Te4 (1Fe3Te4-1)	0.04 eV/atom
GeTe2 (1GeTe2-1)	0.07 eV/atom
Fe2Te6 (2FeTe3-2)	0.07 eV/atom
GeTe2 (1GeTe2-2)	0.08 eV/atom
Ge2Te4 (2GeTe2-1)	0.14 eV/atom
Te2 (2Te-1)	0.16 eV/atom
GeTe2 (1GeTe2-3)	0.20 eV/atom
FeTe2 (1FeTe2-3)	0.20 eV/atom
Ge2Te4 (2GeTe2-2)	0.27 eV/atom
Fe2Te4 (2FeTe2-2)	0.27 eV/atom
Te2 (2Te-2)	0.29 eV/atom
Fe2Te2 (2FeTe-4)	0.37 eV/atom
Fe2Te2 (2FeTe-5)	0.37 eV/atom
Ge2Te2 (2GeTe-3)	0.38 eV/atom
Ge2 (2Ge-1)	0.48 eV/atom
Ge2 (2Ge-2)	0.49 eV/atom

Bulk crystals from OQMD123
Fe2Te4	-0.19 eV/atom
Fe3Ge3	-0.12 eV/atom
GeTe	-0.09 eV/atom
Fe3Ge	-0.09 eV/atom
Fe	0.00 eV/atom
Ge2	0.00 eV/atom
Te3	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	120.15	70.24	-0.02
yy	70.20	120.14	-0.03
xy	-0.00	-0.00	50.93

Stiffness tensor eigenvalues
Eigenvalue 0	49.93 N/m
Eigenvalue 1	50.93 N/m
Eigenvalue 2	190.36 N/m

Basic magnetic properties

Total magnetic moment [μB]	6.284
Magnetic anisotropy energy, xz [meV/unit cell]	-5.591
Magnetic anisotropy energy, yz [meV/unit cell]	-5.567

Atom index	Atom type	Local spin magnetic moment (μB)	Local orbital magnetic moment (μB)
0	Te	-0.041	-0.046
1	Te	-0.041	-0.046
2	Ge	-0.059	0.007
3	Fe	2.499	0.088
4	Fe	2.498	0.088
5	Fe	1.472	0.047

Half-metal gap (PBE) [eV]	0.000
Direct Half-metal gap (PBE) [eV]	0.000

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)	-4.149

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Te	-0.29
1	Te	-0.29
2	Ge	-0.05
3	Fe	0.36
4	Fe	0.33
5	Fe	-0.06

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	26.054
Interband polarizability (y) [Å]	26.041
Interband polarizability (z) [Å]	0.904
Plasma frequency (x) [eV Å0.5]	6.981
Plasma frequency (y) [eV Å0.5]	7.004

Miscellaneous

Miscellaneous details
Unique ID	1GeTe2Fe3-1
Number of atoms	6
Number of species	3
Formula	Te2Fe3Ge
Reduced formula	Te2Fe3Ge
Stoichiometry	AB2C3
Unit cell area [Å2]	14.248
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/adhoc_materials/Fe3GeTe2
Old uid	GeTe2Fe3-38cc35ba8ee5
Space group (bulk in AA-stacking)	P-6m2
Space group number (bulk in AA-stacking)	187
Point group	-6m2
Inversion symmetry	No
Layer group number	78
Layer group	p-6m2
2D Bravais type	Hexagonal (hp)
Thickness [Å]	5.151
Structure origin	adhoc_material
Band gap (PBE) [eV]	0.000
Direct band gap (PBE) [eV]	0.000

Miscellaneous details
gap_dir_nosoc	0.000
Vacuum level [eV]	4.867
Fermi level wrt. vacuum (PBE) [eV]	-4.149
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	26.054
Interband polarizability (y) [Å]	26.041
Interband polarizability (z) [Å]	0.904
Plasma frequency (x) [eV Å0.5]	6.981
Plasma frequency (y) [eV Å0.5]	7.004
Energy [eV]	-38.810
Magnetic	Yes
Total magnetic moment [μB]	6.284
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	-5.591
Magnetic anisotropy energy, yz [meV/unit cell]	-5.567
Half-metal gap (PBE) [eV]	0.000
Direct Half-metal gap (PBE) [eV]	0.000
Energy above convex hull [eV/atom]	0.021
Heat of formation [eV/atom]	-0.127