Final Magnetic Moment4.033 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-0.595 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density8.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlPd2 + 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
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] |
---|---|---|---|---|
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.000 | 66.3 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.000 | 38.3 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.001 | 54.1 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.001 | 66.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.001 | 344.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.001 | 54.1 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.001 | 66.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.002 | 198.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.002 | 38.3 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.003 | 38.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.003 | 54.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.003 | 66.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.003 | 54.1 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.004 | 162.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.005 | 306.3 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.006 | 191.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 0.017 | 191.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.021 | 306.3 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.026 | 198.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.026 | 198.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.029 | 153.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.033 | 306.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.045 | 38.3 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.046 | 306.3 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.049 | 268.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.050 | 54.1 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.052 | 66.3 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.057 | 191.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.064 | 268.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.064 | 306.3 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.065 | 306.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.067 | 265.2 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.067 | 153.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.069 | 153.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.070 | 38.3 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.071 | 268.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.073 | 198.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.074 | 344.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.075 | 162.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.078 | 198.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.078 | 54.1 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.081 | 66.3 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.085 | 270.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.091 | 191.4 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.093 | 66.3 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.098 | 153.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.099 | 114.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.104 | 324.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.108 | 153.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.109 | 38.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
153 | 136 | 136 | 0 | 0 | 0 |
136 | 153 | 136 | 0 | 0 | 0 |
136 | 136 | 153 | 0 | 0 | 0 |
0 | 0 | 0 | 77 | 0 | 0 |
0 | 0 | 0 | 0 | 77 | 0 |
0 | 0 | 0 | 0 | 0 | 77 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
40.6 | -19.1 | -19.1 | 0 | 0 | 0 |
-19.1 | 40.6 | -19.1 | 0 | 0 | 0 |
-19.1 | -19.1 | 40.6 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Shear Modulus GV50 GPa |
Bulk Modulus KV141 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR141 GPa |
Shear Modulus GVRH34 GPa |
Bulk Modulus KVRH141 GPa |
Elastic Anisotropy8.78 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiGaCo2 (mp-20145) | 0.0000 | 0.000 | 3 |
CeCd2Ag (mp-31173) | 0.0000 | 0.042 | 3 |
ScCo2Sn (mp-3791) | 0.0000 | 0.000 | 3 |
AlVCo2 (mp-4955) | 0.0000 | 0.000 | 3 |
ScInNi2 (mp-21301) | 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 |
Ca3Tl (mp-30482) | 0.0000 | 0.046 | 2 |
NdMg3 (mp-1787) | 0.0000 | 0.000 | 2 |
PrMg3 (mp-428) | 0.0000 | 0.023 | 2 |
K3Sb (mp-10159) | 0.0000 | 0.028 | 2 |
LiCd (mp-1437) | 0.0000 | 0.000 | 2 |
Sr (mp-95) | 0.0000 | 0.013 | 1 |
Yb (mp-71) | 0.0000 | 0.017 | 1 |
Dy (mp-10751) | 0.0000 | 0.147 | 1 |
Li (mp-135) | 0.0000 | 0.005 | 1 |
La (mp-10023) | 0.0000 | 0.134 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Al Pd |
Final Energy/Atom-6.4099 eV |
Corrected Energy-25.6394 eV
Uncorrected energy = -25.6394 eV
Corrected energy = -25.6394 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)