Final Magnetic Moment3.827 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.575 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.585 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. |
Density3.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg149Cr + Cr |
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 |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 76.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 125.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 219.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 125.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 188.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 109.5 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 57.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 143.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 156.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 143.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 125.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 250.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 46.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 172.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 234.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 57.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 188.0 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 172.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 234.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 250.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 172.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 298.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 249.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 188.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 140.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 265.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 243.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 199.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 172.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 325.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 172.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 265.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 46.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 172.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 265.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 191.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 234.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 57.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 188.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 46.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 95.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 46.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 232.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 134.1 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 229.9 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 268.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 46.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 172.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 243.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 88.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
66 | 54 | 54 | 0 | 0 | 0 |
54 | 67 | 55 | 0 | 0 | 0 |
54 | 55 | 67 | 0 | 0 | 0 |
0 | 0 | 0 | 55 | 0 | 0 |
0 | 0 | 0 | 0 | 55 | 0 |
0 | 0 | 0 | 0 | 0 | 55 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
55.5 | -24.5 | -24.5 | 0 | 0 | 0 |
-24.5 | 54.2 | -24.3 | 0 | 0 | 0 |
-24.5 | -24.3 | 54.2 | -0.1 | 0 | 0 |
0 | 0 | -0.1 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18.3 | 0 |
0 | 0 | 0 | 0 | 0 | 18.3 |
Shear Modulus GV36 GPa |
Bulk Modulus KV58 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR58 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH58 GPa |
Elastic Anisotropy8.17 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnIn2W (mp-632623) | 0.1508 | 0.703 | 3 |
ThInAg2 (mp-862932) | 0.1225 | 0.000 | 3 |
Na2SrFe (mp-631880) | 0.1953 | 0.652 | 3 |
GdCdPd2 (mp-866034) | 0.1861 | 0.032 | 3 |
UAl2Cu (mp-1064586) | 0.1766 | 0.459 | 3 |
VFeCoGe (mp-1063914) | 0.2303 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.2303 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.2303 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.2303 | 0.186 | 4 |
TiFeCoSi (mp-998971) | 0.2303 | 0.029 | 4 |
YbGa (mp-396) | 0.1140 | 0.000 | 2 |
YbMg (mp-972352) | 0.0201 | 0.004 | 2 |
CaMg (mp-1039148) | 0.1278 | 0.000 | 2 |
FeSe (mp-1018075) | 0.0802 | 0.524 | 2 |
TiCu (mp-11364) | 0.0870 | 0.083 | 2 |
Hg (mp-1017981) | 0.0633 | 0.001 | 1 |
S (mp-1063988) | 0.2238 | 1.137 | 1 |
Sc (mp-10641) | 0.1510 | 0.102 | 1 |
Sb (mp-7761) | 0.2262 | 0.239 | 1 |
V (mp-146) | 0.1766 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Cr_pv |
Final Energy/Atom-5.0513 eV |
Corrected Energy-10.1026 eV
-10.1026 eV = -10.1026 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)