Final Magnetic Moment0.000 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 / Atom-0.543 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.000 | 160.8 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.003 | 125.3 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.003 | 125.3 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.013 | 87.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.016 | 116.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.018 | 43.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.024 | 144.7 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.024 | 125.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.025 | 125.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.031 | 306.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.033 | 134.4 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 0.034 | 279.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 0.034 | 233.9 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 0.035 | 125.3 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.046 | 71.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.048 | 277.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.050 | 258.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.058 | 160.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.061 | 82.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.061 | 113.7 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.067 | 93.0 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.069 | 131.5 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.074 | 160.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.074 | 43.8 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.085 | 248.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.085 | 71.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.085 | 227.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.088 | 277.7 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.093 | 71.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.094 | 58.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.097 | 206.7 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.098 | 113.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.098 | 41.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.103 | 51.7 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.104 | 232.7 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.106 | 341.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.107 | 51.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 0.107 | 227.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.108 | 143.2 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.109 | 217.0 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.109 | 134.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.111 | 72.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.111 | 160.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 0> | 0.111 | 219.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.121 | 321.5 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.126 | 160.8 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.126 | 160.8 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.131 | 160.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.132 | 51.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.142 | 289.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
235 | 99 | 99 | 0 | 0 | 0 |
99 | 235 | 99 | 0 | 0 | 0 |
99 | 99 | 235 | 0 | 0 | 0 |
0 | 0 | 0 | 43 | 0 | 0 |
0 | 0 | 0 | 0 | 43 | 0 |
0 | 0 | 0 | 0 | 0 | 43 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.7 | -1.7 | -1.7 | 0 | 0 | 0 |
-1.7 | 5.7 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 5.7 | 0 | 0 | 0 |
0 | 0 | 0 | 23.4 | 0 | 0 |
0 | 0 | 0 | 0 | 23.4 | 0 |
0 | 0 | 0 | 0 | 0 | 23.4 |
Shear Modulus GV53 GPa |
Bulk Modulus KV144 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR144 GPa |
Shear Modulus GVRH52 GPa |
Bulk Modulus KVRH144 GPa |
Elastic Anisotropy0.26 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTmZn2 (mp-983126) | 0.0000 | 0.000 | 3 |
Pm2PtAu (mp-982772) | 0.0000 | 0.000 | 3 |
Nd2IrAu (mp-973606) | 0.0000 | 0.063 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.007 | 3 |
YTmAl2 (mp-980662) | 0.0000 | 0.016 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.228 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.115 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Ru_pv |
Final Energy/Atom-8.3465 eV |
Corrected Energy-16.6930 eV
-16.6930 eV = -16.6930 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)