material

V4GeSe8

ID:

mp-8689

DOI:

10.17188/1312585


Tags: Germanium tetravanadium(III) selenide

Material Details

Final Magnetic Moment
4.351 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.658 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.61 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LaF3 (mp-905) <0 0 1> <1 1 1> 0.000 181.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.001 181.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 181.9
Cu (mp-30) <1 0 0> <1 0 0> 0.005 105.0
Cu (mp-30) <1 1 0> <1 1 0> 0.005 148.5
Ni (mp-23) <1 0 0> <1 0 0> 0.006 210.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.007 181.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.010 105.0
Au (mp-81) <1 1 0> <1 1 0> 0.014 148.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.014 210.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.030 210.0
Al (mp-134) <1 0 0> <1 0 0> 0.041 210.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.043 105.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.044 181.9
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.044 148.5
Ag (mp-124) <1 1 0> <1 1 0> 0.051 148.5
InP (mp-20351) <1 1 1> <1 1 1> 0.082 181.9
InP (mp-20351) <1 1 0> <1 1 0> 0.084 148.5
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.136 181.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.289 210.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.298 210.0
PbS (mp-21276) <1 1 1> <1 1 1> 0.380 181.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.386 148.5
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.430 148.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
95 35 35 0 0 -0
35 95 35 -0 0 0
35 35 95 0 -0 0
0 -0 0 40 0 0
0 0 -0 0 40 0
-0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
13.2 -3.6 -3.6 0 0 0
-3.6 13.2 -3.6 0 0 0
-3.6 -3.6 13.2 0 0 0
0 0 0 25 0 0
0 0 0 0 25 0
0 0 0 0 0 25
Shear Modulus GV
36 GPa
Bulk Modulus KV
55 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
55 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
55 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: V_pv Ge_d Se
Final Energy/Atom
-5.9539 eV
Corrected Energy
-77.4002 eV
-77.4002 eV = -77.4002 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 50503

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)