Final Magnetic Moment0.021 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-0.429 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. |
Density6.77 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.000 | 130.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.001 | 162.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.001 | 169.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.002 | 46.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.002 | 32.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.005 | 260.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.006 | 46.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.006 | 32.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.013 | 65.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.018 | 162.9 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.030 | 56.4 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.030 | 46.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.030 | 32.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.033 | 195.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.041 | 293.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.051 | 138.2 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.052 | 225.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.052 | 184.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.053 | 225.7 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.056 | 260.6 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.056 | 225.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.061 | 322.5 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.065 | 225.7 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.072 | 184.3 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.074 | 322.5 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.103 | 169.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.104 | 169.3 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.116 | 282.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.120 | 225.7 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.126 | 228.0 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.130 | 225.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.130 | 184.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.141 | 56.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.142 | 46.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.142 | 32.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.148 | 225.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.156 | 260.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.157 | 338.6 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.160 | 225.7 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.160 | 184.3 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 0.160 | 338.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.162 | 46.1 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.172 | 322.5 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.174 | 358.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.178 | 46.1 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.196 | 260.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.208 | 228.0 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.212 | 184.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.213 | 56.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.213 | 46.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
405 | 124 | 124 | 0 | 0 | 0 |
124 | 405 | 124 | 0 | 0 | 0 |
124 | 124 | 405 | 0 | 0 | 0 |
0 | 0 | 0 | 134 | 0 | 0 |
0 | 0 | 0 | 0 | 134 | 0 |
0 | 0 | 0 | 0 | 0 | 134 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.9 | -0.7 | -0.7 | 0 | 0 | 0 |
-0.7 | 2.9 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 2.9 | 0 | 0 | 0 |
0 | 0 | 0 | 7.4 | 0 | 0 |
0 | 0 | 0 | 0 | 7.4 | 0 |
0 | 0 | 0 | 0 | 0 | 7.4 |
Shear Modulus GV137 GPa |
Bulk Modulus KV218 GPa |
Shear Modulus GR137 GPa |
Bulk Modulus KR218 GPa |
Shear Modulus GVRH137 GPa |
Bulk Modulus KVRH218 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ErInAg2 (mp-30340) | 0.0000 | 0.000 | 3 |
Li2GaIr (mp-31441) | 0.0000 | 0.000 | 3 |
TaGaCo2 (mp-30555) | 0.0000 | 0.000 | 3 |
NbCo2Sn (mp-4583) | 0.0000 | 0.119 | 3 |
LiIn2Ir (mp-31208) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
Rb3Bi (mp-23304) | 0.0000 | 0.028 | 2 |
LaMg3 (mp-2306) | 0.0000 | 0.063 | 2 |
LiGa (mp-1307) | 0.0000 | 0.000 | 2 |
Li3Hg (mp-1646) | 0.0000 | 0.000 | 2 |
NaTl (mp-1564) | 0.0000 | 0.000 | 2 |
Eu (mp-20071) | 0.0000 | 0.085 | 1 |
Ba (mp-122) | 0.0000 | 0.000 | 1 |
Ce (mp-10024) | 0.0000 | 0.228 | 1 |
Np (mp-10207) | 0.0000 | 0.447 | 1 |
Gd (mp-11421) | 0.0000 | 0.088 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al V_pv Fe_pv |
Final Energy/Atom-7.8710 eV |
Corrected Energy-31.4841 eV
Uncorrected energy = -31.4841 eV
Corrected energy = -31.4841 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)