Final Magnetic Moment2.996 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.370 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density7.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn3Si + MnCo2Si |
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 |
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] |
---|---|---|---|---|
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.000 | 164.5 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.002 | 219.3 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.004 | 219.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.005 | 158.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.005 | 268.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.006 | 164.5 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.009 | 158.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.011 | 284.9 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.022 | 284.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.025 | 164.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.026 | 95.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.034 | 63.3 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.035 | 63.3 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.038 | 164.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.038 | 134.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.051 | 268.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.064 | 63.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.082 | 190.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.090 | 158.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.109 | 31.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.111 | 284.9 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.113 | 179.1 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.116 | 313.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.126 | 284.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.134 | 313.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.152 | 63.3 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.154 | 89.5 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.160 | 158.3 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 0.172 | 158.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.189 | 316.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.196 | 158.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.203 | 268.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.211 | 158.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.216 | 316.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.216 | 221.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.221 | 158.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.225 | 44.8 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.227 | 63.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.230 | 158.3 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.231 | 158.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.235 | 44.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.238 | 219.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.241 | 221.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.244 | 221.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.245 | 221.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.265 | 253.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.274 | 190.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.279 | 284.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.304 | 95.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.304 | 221.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
271 | 182 | 182 | 0 | 0 | 0 |
182 | 271 | 182 | 0 | 0 | 0 |
182 | 182 | 271 | 0 | 0 | 0 |
0 | 0 | 0 | 147 | 0 | 0 |
0 | 0 | 0 | 0 | 147 | 0 |
0 | 0 | 0 | 0 | 0 | 147 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8 | -3.2 | -3.2 | 0 | 0 | 0 |
-3.2 | 8 | -3.2 | 0 | 0 | 0 |
-3.2 | -3.2 | 8 | 0 | 0 | 0 |
0 | 0 | 0 | 6.8 | 0 | 0 |
0 | 0 | 0 | 0 | 6.8 | 0 |
0 | 0 | 0 | 0 | 0 | 6.8 |
Shear Modulus GV106 GPa |
Bulk Modulus KV211 GPa |
Shear Modulus GR77 GPa |
Bulk Modulus KR211 GPa |
Shear Modulus GVRH91 GPa |
Bulk Modulus KVRH211 GPa |
Elastic Anisotropy1.92 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlFe2Ni (mp-31186) | 0.0000 | 0.236 | 3 |
LaInCu2 (mp-20491) | 0.0000 | 0.033 | 3 |
Li2InAu (mp-30392) | 0.0000 | 0.000 | 3 |
PrMg2Ag (mp-11234) | 0.0000 | 0.130 | 3 |
MnRh2Pb (mp-4652) | 0.0000 | 0.023 | 3 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoAs (mp-1066006) | 0.0000 | 0.211 | 4 |
Ca3In (mp-20581) | 0.0000 | 0.087 | 2 |
LiIn (mp-22460) | 0.0000 | 0.016 | 2 |
TbMg3 (mp-7381) | 0.0000 | 0.052 | 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 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Co Si |
Final Energy/Atom-8.0837 eV |
Corrected Energy-32.2638 eV
Uncorrected energy = -32.3348 eV
Composition-based energy adjustment (0.071 eV/atom x 1.0 atoms) = 0.0710 eV
Corrected energy = -32.2638 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)