Final Magnetic Moment1.997 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-0.279 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density6.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlCo + Mn |
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 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] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.000 | 33.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.000 | 46.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.000 | 57.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.000 | 186.5 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.000 | 228.5 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.000 | 186.5 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.000 | 228.5 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.003 | 228.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.005 | 33.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.006 | 46.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.006 | 57.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.017 | 139.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.026 | 230.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.031 | 228.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.031 | 230.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.032 | 230.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.034 | 33.0 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.038 | 46.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.039 | 164.9 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.039 | 57.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.039 | 279.8 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.045 | 228.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.047 | 65.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.051 | 228.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.052 | 197.8 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.059 | 230.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.061 | 263.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.072 | 93.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.073 | 33.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.079 | 164.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.082 | 46.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.085 | 33.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.087 | 131.9 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.093 | 326.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.095 | 139.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.095 | 46.6 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.100 | 65.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.111 | 139.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.111 | 164.9 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.111 | 93.3 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.112 | 263.8 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.112 | 186.5 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.126 | 233.2 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.128 | 233.2 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.137 | 46.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.138 | 33.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.154 | 230.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.155 | 46.6 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.182 | 285.6 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.184 | 329.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
243 | 116 | 116 | 0 | 0 | 0 |
116 | 243 | 116 | 0 | 0 | 0 |
116 | 116 | 243 | 0 | 0 | 0 |
0 | 0 | 0 | 142 | 0 | 0 |
0 | 0 | 0 | 0 | 142 | 0 |
0 | 0 | 0 | 0 | 0 | 142 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.9 | -1.9 | -1.9 | 0 | 0 | 0 |
-1.9 | 5.9 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 7.1 | 0 | 0 |
0 | 0 | 0 | 0 | 7.1 | 0 |
0 | 0 | 0 | 0 | 0 | 7.1 |
Shear Modulus GV111 GPa |
Bulk Modulus KV158 GPa |
Shear Modulus GR95 GPa |
Bulk Modulus KR158 GPa |
Shear Modulus GVRH103 GPa |
Bulk Modulus KVRH158 GPa |
Elastic Anisotropy0.81 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2InAg (mp-30344) | 0.0000 | 0.000 | 3 |
ScInAg2 (mp-30347) | 0.0000 | 0.000 | 3 |
CuNi2Sn (mp-30592) | 0.0000 | 0.035 | 3 |
MnGaCo2 (mp-21171) | 0.0000 | 0.000 | 3 |
ZrZnCu2 (mp-11366) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Mn3Si (mp-20211) | 0.0000 | 0.000 | 2 |
NaIn (mp-20628) | 0.0000 | 0.000 | 2 |
NdMg3 (mp-1787) | 0.0000 | 0.000 | 2 |
AlFe3 (mp-2018) | 0.0000 | 0.002 | 2 |
AlCu3 (mp-12777) | 0.0000 | 0.025 | 2 |
Mg (mp-110) | 0.0000 | 0.026 | 1 |
Yb (mp-71) | 0.0000 | 0.017 | 1 |
Fe (mp-13) | 0.0000 | 0.000 | 1 |
Nb (mp-75) | 0.0000 | 0.000 | 1 |
Li (mp-135) | 0.0000 | 0.005 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Al Co |
Final Energy/Atom-7.5734 eV |
Corrected Energy-30.2935 eV
-30.2935 eV = -30.2935 eV (uncorrected energy)
|
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)