Final Magnetic Moment0.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.109 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.109 eVThe 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. |
Density11.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRu |
Band Gap0.000 eVIn 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. |
Hermann MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 234.1 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 227.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 25.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 62.1 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 76.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 131.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 186.3 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 62.1 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 76.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 25.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 131.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 186.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 73.2 |
C (mp-48) | <1 0 1> | <1 0 0> | 219.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 76.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 117.1 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 165.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 126.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 124.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 165.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 219.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 204.9 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 131.7 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 278.1 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 186.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 131.7 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 165.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 186.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 73.2 |
C (mp-48) | <1 1 1> | <1 0 0> | 336.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 14.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 76.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 304.2 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 307.3 |
InSb (mp-20012) | <1 0 0> | <1 1 0> | 310.4 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 165.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 62.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 165.6 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 310.4 |
C (mp-48) | <0 0 1> | <1 1 1> | 101.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 131.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 82.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 131.7 |
BN (mp-984) | <1 1 0> | <1 1 0> | 165.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 186.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 227.7 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 331.1 |
ZnTe (mp-2176) | <1 1 1> | <1 1 0> | 331.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 186.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 131.7 |
* indicates reconstructed surface.
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
476 | 226 | 226 | 0 | 0 | 0 |
226 | 476 | 226 | 0 | 0 | 0 |
226 | 226 | 476 | 0 | 0 | 0 |
0 | 0 | 0 | 243 | 0 | 0 |
0 | 0 | 0 | 0 | 243 | 0 |
0 | 0 | 0 | 0 | 0 | 243 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3 | -1 | -1 | 0 | 0 | 0 |
-1 | 3 | -1 | 0 | 0 | 0 |
-1 | -1 | 3 | 0 | 0 | 0 |
0 | 0 | 0 | 4.1 | 0 | 0 |
0 | 0 | 0 | 0 | 4.1 | 0 |
0 | 0 | 0 | 0 | 0 | 4.1 |
Shear Modulus GV196 GPa |
Bulk Modulus KV309 GPa |
Shear Modulus GR177 GPa |
Bulk Modulus KR309 GPa |
Shear Modulus GVRH186 GPa |
Bulk Modulus KVRH309 GPa |
Elastic Anisotropy0.55 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
CuPt7 (mp-12608) | 0.0000 | 0.000 | 2 |
SbPt7 (mp-1030) | 0.0000 | 0.019 | 2 |
Tm3P (mp-971958) | 0.0000 | 0.488 | 2 |
LiPt7 (mp-30765) | 0.0000 | 0.000 | 2 |
Ca7Ge (mp-10008) | 0.0000 | 0.220 | 2 |
Cr (mp-8633) | 0.0000 | 0.404 | 1 |
Pt (mp-126) | 0.0000 | 0.000 | 1 |
Ir (mp-101) | 0.0000 | 0.000 | 1 |
Os (mp-8643) | 0.0000 | 0.133 | 1 |
Co (mp-102) | 0.0000 | 0.016 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ru_pv |
Final Energy/Atom-9.1651 eV |
Corrected Energy-9.1651 eV
-9.1651 eV = -9.1651 eV (uncorrected energy)
|
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)