Final Magnetic Moment2.951 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 / Atom-0.000 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.160 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. |
Density6.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl4Cu9 + AlCr2 + 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*
|
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.
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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> | 183.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 176.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 249.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 249.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 298.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 199.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 140.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 281.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 317.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 244.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 211.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 317.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 281.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 305.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 317.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 281.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 317.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 317.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 281.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 140.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 199.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 244.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 61.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 176.1 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 305.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 281.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 246.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 176.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 199.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 298.9 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 305.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 183.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 176.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 35.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 49.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 246.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 348.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 244.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 149.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 61.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 246.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 61.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 281.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 298.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 305.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 211.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 348.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 140.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 183.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 176.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
128 | 110 | 110 | 0 | 0 | 0 |
110 | 128 | 110 | 0 | 0 | 0 |
110 | 110 | 128 | 0 | 0 | 0 |
0 | 0 | 0 | 105 | 0 | 0 |
0 | 0 | 0 | 0 | 105 | 0 |
0 | 0 | 0 | 0 | 0 | 105 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
37.8 | -17.5 | -17.5 | 0 | 0 | 0 |
-17.5 | 37.8 | -17.5 | 0 | 0 | 0 |
-17.5 | -17.5 | 37.8 | 0 | 0 | 0 |
0 | 0 | 0 | 9.5 | 0 | 0 |
0 | 0 | 0 | 0 | 9.5 | 0 |
0 | 0 | 0 | 0 | 0 | 9.5 |
Shear Modulus GV67 GPa |
Bulk Modulus KV116 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR116 GPa |
Shear Modulus GVRH43 GPa |
Bulk Modulus KVRH116 GPa |
Elastic Anisotropy11.65 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ScAlAg2 (mp-31169) | 0.0000 | 0.000 | 3 |
HoInAg2 (mp-30342) | 0.0000 | 0.000 | 3 |
TiInNi2 (mp-22463) | 0.0000 | 0.031 | 3 |
LiNi2Sn (mp-13915) | 0.0000 | 0.000 | 3 |
ScAlNi2 (mp-10898) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Li3Tl (mp-7396) | 0.0000 | 0.000 | 2 |
Li3Bi (mp-23222) | 0.0000 | 0.000 | 2 |
BiF3 (mp-23301) | 0.0000 | 0.271 | 2 |
GdMg3 (mp-20534) | 0.0000 | 0.042 | 2 |
DyMg3 (mp-1546) | 0.0000 | 0.000 | 2 |
Sr (mp-95) | 0.0000 | 0.013 | 1 |
Yb (mp-71) | 0.0000 | 0.017 | 1 |
Dy (mp-10751) | 0.0000 | 0.147 | 1 |
Na (mp-127) | 0.0000 | 0.002 | 1 |
La (mp-10023) | 0.0000 | 0.134 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Cr_pv Cu_pv |
Final Energy/Atom-5.3994 eV |
Corrected Energy-21.5974 eV
Uncorrected energy = -21.5974 eV
Corrected energy = -21.5974 eV
|
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)