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-0.803 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. |
Density8.14 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 MauguinFm3m [225] |
Hall-F 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] |
---|---|---|---|---|
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.000 | 208.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.001 | 289.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.002 | 208.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.004 | 83.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.008 | 208.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.010 | 289.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.015 | 177.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.021 | 334.2 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.022 | 334.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.027 | 208.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.028 | 167.1 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.029 | 289.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.029 | 289.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.031 | 144.7 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.031 | 167.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.035 | 177.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.040 | 289.4 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.042 | 177.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.042 | 177.2 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.045 | 236.3 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.062 | 208.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.077 | 292.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.078 | 177.2 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.089 | 177.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.090 | 167.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.102 | 118.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.103 | 177.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.105 | 292.4 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.116 | 217.1 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.117 | 292.4 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.118 | 295.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.123 | 167.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.125 | 125.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.128 | 177.2 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.128 | 236.3 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.128 | 295.4 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.133 | 177.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.135 | 177.2 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.138 | 250.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.141 | 167.1 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 0.163 | 59.1 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.165 | 177.2 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.168 | 208.9 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.171 | 118.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.180 | 250.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.181 | 292.4 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.182 | 295.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.189 | 236.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.190 | 208.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.195 | 295.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
160 | 141 | 141 | 0 | 0 | 0 |
141 | 160 | 141 | 0 | 0 | 0 |
141 | 141 | 160 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
35.9 | -16.8 | -16.8 | 0 | 0 | 0 |
-16.8 | 35.9 | -16.8 | 0 | 0 | 0 |
-16.8 | -16.8 | 35.9 | 0 | 0 | 0 |
0 | 0 | 0 | 50.5 | 0 | 0 |
0 | 0 | 0 | 0 | 50.5 | 0 |
0 | 0 | 0 | 0 | 0 | 50.5 |
Shear Modulus GV16 GPa |
Bulk Modulus KV147 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR147 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH147 GPa |
Elastic Anisotropy0.68 |
Poisson's Ratio0.45 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiCu2Ge (mp-567097) | 0.0000 | 0.000 | 3 |
Li2ZnGe (mp-567389) | 0.0000 | 0.102 | 3 |
SmInAu2 (mp-568596) | 0.0000 | 0.000 | 3 |
MnGePd2 (mp-505781) | 0.0000 | 0.079 | 3 |
HfInCu2 (mp-600125) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
K3Bi (mp-568516) | 0.0000 | 0.022 | 2 |
MnS (mp-556853) | 0.0000 | 0.434 | 2 |
YCd3 (mp-571059) | 0.0000 | 0.020 | 2 |
Rb3Sb (mp-33018) | 0.0000 | 0.032 | 2 |
Br3N (mp-36891) | 0.0000 | 1.872 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Al Pd |
Final Energy/Atom-6.4664 eV |
Corrected Energy-25.8655 eV
-25.8655 eV = -25.8655 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)