Final Magnetic Moment4.006 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-0.369 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. |
Density7.16 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 ClassificationTI*
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SubclassificationSEBR†
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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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.000 | 32.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.000 | 46.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.007 | 130.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.008 | 32.5 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.009 | 46.0 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.009 | 56.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.009 | 162.5 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.011 | 168.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.012 | 32.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.013 | 46.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.013 | 292.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.018 | 260.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.021 | 183.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.022 | 225.2 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.025 | 225.2 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.028 | 65.0 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.030 | 225.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.035 | 162.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.039 | 195.0 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.042 | 321.7 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.045 | 260.0 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.054 | 227.5 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.056 | 168.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.057 | 168.9 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.066 | 321.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.081 | 137.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.082 | 225.2 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.087 | 260.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.089 | 225.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.093 | 46.0 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.096 | 183.8 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.104 | 46.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.105 | 227.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.113 | 260.0 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.114 | 281.5 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.119 | 337.7 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 0.125 | 292.5 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.125 | 227.5 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 0.126 | 337.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.130 | 65.0 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.133 | 168.9 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.151 | 183.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.156 | 292.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.158 | 32.5 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.162 | 321.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.163 | 32.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.163 | 225.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.169 | 183.8 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.174 | 46.0 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.174 | 225.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
272 | 152 | 152 | 0 | 0 | 0 |
152 | 272 | 152 | 0 | 0 | 0 |
152 | 152 | 272 | 0 | 0 | 0 |
0 | 0 | 0 | 150 | 0 | 0 |
0 | 0 | 0 | 0 | 150 | 0 |
0 | 0 | 0 | 0 | 0 | 150 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.1 | -2.2 | -2.2 | 0 | 0 | 0 |
-2.2 | 6.1 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 6.1 | 0 | 0 | 0 |
0 | 0 | 0 | 6.7 | 0 | 0 |
0 | 0 | 0 | 0 | 6.7 | 0 |
0 | 0 | 0 | 0 | 0 | 6.7 |
Shear Modulus GV114 GPa |
Bulk Modulus KV192 GPa |
Shear Modulus GR94 GPa |
Bulk Modulus KR192 GPa |
Shear Modulus GVRH104 GPa |
Bulk Modulus KVRH192 GPa |
Elastic Anisotropy1.07 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
FeSiRu2 (mp-3464) | 0.0000 | 0.000 | 3 |
NbNi2Sn (mp-3504) | 0.0000 | 0.052 | 3 |
Li2ZnSn (mp-11490) | 0.0000 | 0.044 | 3 |
ErInCu2 (mp-4552) | 0.0000 | 0.023 | 3 |
ZrNi2Sn (mp-19877) | 0.0000 | 0.049 | 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 | 0.074 | 4 |
Na3As (mp-8860) | 0.0000 | 0.044 | 2 |
CeMg3 (mp-1798) | 0.0000 | 0.000 | 2 |
Ca3In (mp-20581) | 0.0000 | 0.082 | 2 |
Cs3Sb (mp-10378) | 0.0000 | 0.000 | 2 |
Ni3Sn (mp-11523) | 0.0000 | 0.049 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Th (mp-11343) | 0.0000 | 0.159 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Al Co |
Final Energy/Atom-7.1503 eV |
Corrected Energy-28.6010 eV
-28.6010 eV = -28.6010 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)