Final Magnetic Moment0.648 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.234 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. |
Density9.21 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*
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SubclassificationESFD†
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Crossing TypePoint
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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.
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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] |
---|---|---|---|---|
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.000 | 81.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.000 | 115.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.000 | 110.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.001 | 141.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.003 | 72.7 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.003 | 102.8 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.003 | 282.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.009 | 81.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.012 | 18.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.013 | 25.7 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.014 | 141.4 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.016 | 72.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.020 | 63.0 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.027 | 15.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.038 | 115.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.053 | 81.8 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 0.057 | 244.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.070 | 163.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.073 | 141.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.086 | 36.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.090 | 51.4 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.091 | 63.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 1 0> | 0.092 | 192.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.107 | 115.7 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 0.110 | 269.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.128 | 163.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.130 | 190.9 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.131 | 209.0 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.131 | 157.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.132 | 141.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.139 | 90.0 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 0.147 | 188.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.152 | 38.6 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.155 | 115.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.161 | 128.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.166 | 118.1 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 0> | 0.169 | 179.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 0.170 | 157.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.172 | 190.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.177 | 204.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.180 | 118.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.185 | 244.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.189 | 90.9 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.191 | 204.6 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.200 | 263.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.204 | 154.5 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 0.220 | 251.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.224 | 172.7 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.227 | 100.0 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.227 | 190.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
323 | 217 | 217 | 0 | 0 | 0 |
217 | 323 | 217 | 0 | 0 | 0 |
217 | 217 | 324 | 0 | 0 | 0 |
0 | 0 | 0 | 96 | 0 | 0 |
0 | 0 | 0 | 0 | 96 | 0 |
0 | 0 | 0 | 0 | 0 | 96 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.7 | -2.7 | -2.7 | 0 | 0 | 0 |
-2.7 | 6.7 | -2.7 | 0 | 0 | 0 |
-2.7 | -2.7 | 6.7 | 0 | 0 | 0 |
0 | 0 | 0 | 10.4 | 0 | 0 |
0 | 0 | 0 | 0 | 10.4 | 0 |
0 | 0 | 0 | 0 | 0 | 10.4 |
Shear Modulus GV79 GPa |
Bulk Modulus KV252 GPa |
Shear Modulus GR73 GPa |
Bulk Modulus KR252 GPa |
Shear Modulus GVRH76 GPa |
Bulk Modulus KVRH252 GPa |
Elastic Anisotropy0.43 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbEuIn2 (mp-977365) | 0.0125 | 1.390 | 3 |
GdInPd2 (mp-624070) | 0.0161 | 0.020 | 3 |
NaEu2Sn (mp-866536) | 0.0065 | 0.154 | 3 |
Li2GdTl (mp-865349) | 0.0149 | 0.000 | 3 |
MnGaNi2 (mp-1064170) | 0.0115 | 0.006 | 3 |
VFeCoGe (mp-1063914) | 0.0363 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.0363 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.0363 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.0363 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.0363 | 0.028 | 4 |
AcMg3 (mp-984785) | 0.0038 | 0.009 | 2 |
SrSi (mp-6907) | 0.0000 | 0.372 | 2 |
SrH3 (mp-978856) | 0.0038 | 0.347 | 2 |
MnRh (mp-417) | 0.0000 | 0.000 | 2 |
AlFe (mp-985577) | 0.0007 | 0.000 | 2 |
Cu (mp-998890) | 0.0363 | 0.037 | 1 |
Kr (mp-974400) | 0.0363 | 0.002 | 1 |
H2 (mp-632250) | 0.0363 | 0.000 | 1 |
Ge (mp-998883) | 0.0363 | 0.339 | 1 |
S (mp-1063988) | 0.0175 | 1.137 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Ru_pv |
Final Energy/Atom-9.4129 eV |
Corrected Energy-18.8257 eV
-18.8257 eV = -18.8257 eV (uncorrected energy)
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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)