Final Magnetic Moment0.001 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-1.609 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.951 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. |
Density5.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2O3 + 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
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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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 239.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 216.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 157.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 83.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 157.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 239.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 39.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 98.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 102.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 295.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 251.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 111.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 157.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 34.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 139.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 295.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 256.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 251.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 170.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 315.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 55.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 138.1 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 136.6 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 170.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 157.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 239.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 295.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 334.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 39.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 55.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 78.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 239.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 256.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 39.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 55.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 197.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 157.8 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 195.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 98.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 295.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 251.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 177.5 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 98.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 136.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 256.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 306.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 78.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 223.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 223.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 138.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
680 | -64 | -64 | 0 | 0 | 0 |
-64 | 680 | -64 | 0 | 0 | 0 |
-64 | -64 | 680 | 0 | 0 | 0 |
0 | 0 | 0 | 59 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.5 | 0.2 | 0.2 | 0 | 0 | 0 |
0.2 | 1.5 | 0.2 | 0 | 0 | 0 |
0.2 | 0.2 | 1.5 | 0 | 0 | 0 |
0 | 0 | 0 | 16.8 | 0 | 0 |
0 | 0 | 0 | 0 | 16.8 | 0 |
0 | 0 | 0 | 0 | 0 | 16.8 |
Shear Modulus GV184 GPa |
Bulk Modulus KV184 GPa |
Shear Modulus GR90 GPa |
Bulk Modulus KR184 GPa |
Shear Modulus GVRH137 GPa |
Bulk Modulus KVRH184 GPa |
Elastic Anisotropy5.29 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
U2PS (mp-37297) | 0.0004 | 0.000 | 3 |
LiSmSe2 (mp-35388) | 0.0163 | 0.000 | 3 |
LiNdS2 (mp-36791) | 0.0171 | 0.021 | 3 |
LiNdSe2 (mp-37605) | 0.0098 | 0.007 | 3 |
GaCuSe2 (mp-38505) | 0.0150 | 0.236 | 3 |
Mg30NiCO32 (mp-1098942) | 0.1263 | 0.176 | 4 |
LiNi5O5F (mp-765891) | 0.1002 | 0.155 | 4 |
LiNi3O3F (mp-765309) | 0.1042 | 0.070 | 4 |
Mg30NiCO32 (mp-1098940) | 0.1258 | 0.215 | 4 |
Mg30FeBO32 (mp-1037420) | 0.1270 | 0.163 | 4 |
FeO (mp-18905) | 0.0000 | 0.465 | 2 |
MnO (mp-19006) | 0.0000 | 0.000 | 2 |
NdO (mp-754545) | 0.0000 | 0.078 | 2 |
VO (mp-19184) | 0.0000 | 0.017 | 2 |
NiO (mp-19009) | 0.0000 | 0.000 | 2 |
K (mp-998881) | 0.1681 | 0.120 | 1 |
Bi (mp-567597) | 0.1721 | 0.046 | 1 |
Te (mp-10654) | 0.0736 | 0.047 | 1 |
U (mp-1056699) | 0.1707 | 0.166 | 1 |
S (mp-10869) | 0.1696 | 0.626 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv O |
Final Energy/Atom-5.9766 eV |
Corrected Energy-14.6686 eV
-14.6686 eV = -11.9533 eV (uncorrected energy) - 2.0130 eV (MP Advanced Correction) - 0.7023 eV (MP Anion Correction)
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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)