material

VGaRu2

ID:

mp-865586

DOI:

10.17188/1310864


Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.464 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
9.79 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

Band Structure

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

sign indicates spin ↑ ↓

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]
ZnO (mp-2133) <1 0 1> <1 0 0> 0.001 218.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.001 326.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.006 72.7
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.006 102.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.007 36.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.007 51.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.011 72.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.013 290.6
GaN (mp-804) <0 0 1> <1 1 1> 0.013 62.9
C (mp-66) <1 1 0> <1 1 0> 0.013 308.2
ZnO (mp-2133) <0 0 1> <1 1 1> 0.031 251.7
C (mp-48) <0 0 1> <1 1 1> 0.036 62.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.048 145.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.048 205.5
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.048 251.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.052 290.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.053 290.6
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.058 154.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.073 36.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.073 51.4
PbS (mp-21276) <1 1 1> <1 1 1> 0.073 62.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.075 145.3
Ni (mp-23) <1 0 0> <1 1 0> 0.095 256.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.109 308.2
Cu (mp-30) <1 1 0> <1 1 0> 0.116 205.5
Al (mp-134) <1 0 0> <1 0 0> 0.128 145.3
Al (mp-134) <1 1 0> <1 1 0> 0.128 205.5
Al (mp-134) <1 1 1> <1 1 1> 0.128 251.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.156 218.0
ZnO (mp-2133) <1 0 0> <1 1 1> 0.176 314.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.179 154.1
Ag (mp-124) <1 0 0> <1 0 0> 0.188 290.6
MgO (mp-1265) <1 1 1> <1 0 0> 0.238 254.3
Ni (mp-23) <1 1 0> <1 1 0> 0.315 51.4
Ni (mp-23) <1 1 1> <1 1 1> 0.315 62.9
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.337 290.6
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.389 254.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.391 363.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.411 326.9
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.443 154.1
Mg (mp-153) <1 0 0> <1 0 0> 0.523 181.6
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.526 314.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.531 290.6
C (mp-48) <1 0 1> <1 0 0> 0.543 218.0
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.574 205.5
C (mp-48) <1 1 0> <1 0 0> 0.578 326.9
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.579 314.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.581 290.6
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.598 188.8
C (mp-66) <1 0 0> <1 0 0> 0.618 326.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
388 164 164 0 0 0
164 388 164 0 0 0
164 164 388 0 0 0
0 0 0 112 0 0
0 0 0 0 112 0
0 0 0 0 0 112
Compliance Tensor Sij (10-12Pa-1)
3.4 -1 -1 0 0 0
-1 3.4 -1 0 0 0
-1 -1 3.4 0 0 0
0 0 0 8.9 0 0
0 0 0 0 8.9 0
0 0 0 0 0 8.9
Shear Modulus GV
112 GPa
Bulk Modulus KV
239 GPa
Shear Modulus GR
112 GPa
Bulk Modulus KR
239 GPa
Shear Modulus GVRH
112 GPa
Bulk Modulus KVRH
239 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0007 0.000 4
LiMgSbPt (mp-571584) 0.0007 0.080 4
TiFeCoAs (mp-998974) 0.0007 0.146 4
LiMgSnAu (mp-7554) 0.0007 0.063 4
TiFeCoSb (mp-998973) 0.0007 0.198 4
Mg3Pa (mp-978291) 0.0006 0.359 2
FeAu3 (mp-973557) 0.0006 0.158 2
HfCu3 (mp-865176) 0.0006 0.064 2
CrN (mvc-15815) 0.0006 0.633 2
GdAu (mp-635426) 0.0006 0.000 2
CeCdHg2 (mp-866274) 0.0004 0.000 3
MnGaRu2 (mp-865140) 0.0003 0.000 3
PaAgAu2 (mp-977444) 0.0004 0.000 3
PaCu2Sn (mp-864717) 0.0003 0.000 3
Mg2PdRh (mp-864969) 0.0003 0.000 3
Ta (mp-50) 0.0007 0.000 1
Bi (mp-568610) 0.0007 0.153 1
Cr (mp-90) 0.0007 0.000 1
I (mp-684663) 0.0007 0.455 1
Tl (mp-39) 0.0007 0.000 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 Ga_d Ru_pv
Final Energy/Atom
-8.1331 eV
Corrected Energy
-32.5323 eV
-32.5323 eV = -32.5323 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)