material

VGeRu2

ID:

mp-865585

DOI:

10.17188/1310863


Material Details

Final Magnetic Moment
0.987 μB

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

Magnetic Ordering
FiM
Formation Energy / Atom
-0.366 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
9.74 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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]
Al (mp-134) <1 1 0> <1 1 0> 0.000 207.5
Al (mp-134) <1 0 0> <1 0 0> 0.000 146.7
Ag (mp-124) <1 0 0> <1 0 0> 0.009 293.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.014 207.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.014 146.7
C (mp-48) <0 0 1> <1 1 1> 0.022 63.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.026 254.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.031 155.6
C (mp-66) <1 0 0> <1 0 0> 0.046 330.2
Ni (mp-23) <1 1 1> <1 1 1> 0.048 63.5
Ni (mp-23) <1 1 0> <1 1 0> 0.048 51.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.051 293.5
Ni (mp-23) <1 0 0> <1 1 0> 0.059 259.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.066 103.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.067 73.4
Au (mp-81) <1 0 0> <1 0 0> 0.074 293.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.096 330.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.119 220.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.147 254.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.149 293.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.177 51.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.178 36.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.180 293.5
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.184 190.6
AlN (mp-661) <0 0 1> <1 0 0> 0.190 293.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.193 73.4
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.200 155.6
C (mp-66) <1 1 0> <1 1 0> 0.203 311.3
C (mp-48) <1 1 0> <1 0 0> 0.209 330.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.232 293.5
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.266 293.5
ZnO (mp-2133) <1 0 0> <1 1 1> 0.294 317.7
LaF3 (mp-905) <1 0 0> <1 1 1> 0.315 317.7
GaN (mp-804) <1 0 0> <1 0 0> 0.317 183.4
Mg (mp-153) <1 0 0> <1 0 0> 0.321 183.4
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.328 155.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.352 311.3
PbS (mp-21276) <1 1 1> <1 1 1> 0.364 63.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.365 51.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.367 36.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.370 146.7
Ge (mp-32) <1 0 0> <1 0 0> 0.404 293.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.409 146.7
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.419 207.5
C (mp-48) <1 0 1> <1 0 0> 0.424 220.1
Si (mp-149) <1 0 0> <1 0 0> 0.430 146.7
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.444 317.7
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.450 183.4
Cu (mp-30) <1 1 0> <1 1 0> 0.452 207.5
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.474 293.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
379 169 169 0 0 0
169 379 169 0 0 0
169 169 379 0 0 0
0 0 0 97 0 0
0 0 0 0 97 0
0 0 0 0 0 97
Compliance Tensor Sij (10-12Pa-1)
3.6 -1.1 -1.1 0 0 0
-1.1 3.6 -1.1 0 0 0
-1.1 -1.1 3.6 0 0 0
0 0 0 10.3 0 0
0 0 0 0 10.3 0
0 0 0 0 0 10.3
Shear Modulus GV
100 GPa
Bulk Modulus KV
239 GPa
Shear Modulus GR
100 GPa
Bulk Modulus KR
239 GPa
Shear Modulus GVRH
100 GPa
Bulk Modulus KVRH
239 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SnOs2Ru (mp-631946) 0.0084 0.664 3
PaNi2Sn (mp-861995) 0.0078 0.000 3
HfInPd2 (mp-864734) 0.0086 0.000 3
GaFeIr2 (mp-865247) 0.0066 0.255 3
TiMn2Ga (mp-865780) 0.0063 0.038 3
VFeCoGe (mp-1063914) 0.0158 0.012 4
TiFeCoAs (mp-998974) 0.0158 0.147 4
TiGaFeCo (mp-998964) 0.0158 0.000 4
TiFeCoSi (mp-998971) 0.0158 0.027 4
TiFeCoGe (mp-1018012) 0.0158 0.026 4
Re3F (mp-974458) 0.0110 0.993 2
Fe11Co5 (mp-601848) 0.0129 0.000 2
TmTe (mp-571233) 0.0100 0.138 2
KS (mp-1057125) 0.0128 0.480 2
EuTe (mp-991027) 0.0122 0.234 2
Cu (mp-998890) 0.0158 0.035 1
Kr (mp-974400) 0.0158 0.002 1
H2 (mp-632250) 0.0158 0.000 1
Ge (mp-998883) 0.0158 0.346 1
S (mp-1063988) 0.0131 1.123 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: V_pv Ge_d Ru_pv
Final Energy/Atom
-8.4248 eV
Corrected Energy
-33.6990 eV
-33.6990 eV = -33.6990 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)