Final Magnetic Moment8.002 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 / Atom0.206 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.221 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. |
Density8.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToIn3Co + Mn3Co |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 190.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 38.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 53.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 190.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 190.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 66.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 305.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 66.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 305.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 198.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 198.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 266.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 264.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 190.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 152.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 215.6 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 264.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 264.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 305.0 |
BN (mp-984) | <1 1 0> | <1 1 1> | 66.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 198.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 305.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 152.5 |
Al (mp-134) | <1 1 1> | <1 1 1> | 198.1 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 190.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 161.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 76.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 107.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 305.0 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 190.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 161.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 53.9 |
C (mp-66) | <1 1 1> | <1 1 1> | 66.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 190.6 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 228.7 |
LaF3 (mp-905) | <1 0 0> | <1 1 1> | 330.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 38.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 53.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 152.5 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 161.7 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 198.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 305.0 |
Ni (mp-23) | <1 1 0> | <1 1 1> | 264.1 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 190.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 343.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 38.1 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 53.9 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 66.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 152.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 215.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
118 | 118 | 118 | 0 | 0 | 0 |
118 | 118 | 118 | 0 | 0 | 0 |
118 | 118 | 118 | 0 | 0 | 0 |
0 | 0 | 0 | 74 | 0 | 0 |
0 | 0 | 0 | 0 | 74 | 0 |
0 | 0 | 0 | 0 | 0 | 74 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-8187.2 | 4095 | 4095 | 0 | 0 | 0 |
4095 | -8187.2 | 4095 | 0 | 0 | 0 |
4095 | 4095 | -8187.2 | 0 | 0 | 0 |
0 | 0 | 0 | 13.5 | 0 | 0 |
0 | 0 | 0 | 0 | 13.5 | 0 |
0 | 0 | 0 | 0 | 0 | 13.5 |
Shear Modulus GV45 GPa |
Bulk Modulus KV118 GPa |
Shear Modulus GR-0 GPa |
Bulk Modulus KR118 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH118 GPa |
Elastic Anisotropy-2189.92 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbAlRu2 (mp-11537) | 0.0000 | 0.000 | 3 |
Mn2AlV (mp-10895) | 0.0000 | 0.000 | 3 |
LuNi2Sn (mp-11492) | 0.0000 | 0.018 | 3 |
Li2CuSb (mp-15988) | 0.0000 | 0.000 | 3 |
ScInCu2 (mp-21067) | 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 |
NaIn (mp-20628) | 0.0000 | 0.000 | 2 |
AlCu3 (mp-12777) | 0.0000 | 0.025 | 2 |
LiZn (mp-1934) | 0.0000 | 0.000 | 2 |
LaF3 (mp-13181) | 0.0000 | 0.181 | 2 |
CeCd3 (mp-2863) | 0.0000 | 0.000 | 2 |
Mg (mp-110) | 0.0000 | 0.022 | 1 |
He (mp-23158) | 0.0000 | 0.000 | 1 |
Fe (mp-13) | 0.0000 | 0.000 | 1 |
Nb (mp-75) | 0.0000 | 0.000 | 1 |
Pu (mp-107) | 0.0000 | 0.546 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv In_d Co |
Final Energy/Atom-6.8396 eV |
Corrected Energy-27.3582 eV
Uncorrected energy = -27.3582 eV
Corrected energy = -27.3582 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)