Final Magnetic Moment3.531 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-0.637 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density10.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlPt + 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|---|
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.000 | 212.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.000 | 212.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.001 | 65.4 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.007 | 65.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.009 | 16.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.013 | 196.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.024 | 212.5 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 0.025 | 261.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.026 | 82.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 0.029 | 123.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.032 | 94.7 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.041 | 196.2 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.046 | 261.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.049 | 343.3 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.052 | 261.6 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.059 | 212.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.060 | 196.2 |
ZnTe (mp-2176) | <1 0 0> | <1 0 1> | 0.063 | 115.1 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 0.064 | 115.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 0.069 | 205.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.069 | 94.7 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 0.069 | 57.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.070 | 118.4 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.071 | 277.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.076 | 118.4 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 0.077 | 132.5 |
WSe2 (mp-1821) | <1 0 0> | <1 0 1> | 0.077 | 201.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.080 | 114.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.083 | 196.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 1> | 0.085 | 115.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.087 | 47.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.087 | 82.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.090 | 284.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.091 | 71.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.093 | 142.1 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.097 | 114.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.098 | 307.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.109 | 94.7 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.110 | 147.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.113 | 213.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.115 | 327.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.115 | 327.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 0.119 | 115.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.121 | 212.5 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.126 | 246.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.130 | 65.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.132 | 245.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.138 | 114.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.142 | 236.8 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.143 | 327.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
251 | 136 | 58 | 0 | 0 | 0 |
136 | 251 | 58 | 0 | 0 | 0 |
58 | 58 | 160 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 57 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.8 | -2.9 | -1.1 | 0 | 0 | 0 |
-2.9 | 5.8 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 7 | 0 | 0 | 0 |
0 | 0 | 0 | 47.2 | 0 | 0 |
0 | 0 | 0 | 0 | 47.2 | 0 |
0 | 0 | 0 | 0 | 0 | 17.4 |
Shear Modulus GV47 GPa |
Bulk Modulus KV130 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR116 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH123 GPa |
Elastic Anisotropy1.89 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrCoGe (mp-10394) | 0.0578 | 0.065 | 3 |
CoNiSn (mp-20237) | 0.0698 | 0.151 | 3 |
CoNiSb (mp-1025009) | 0.0798 | 0.214 | 3 |
TiGaPt (mp-22662) | 0.0328 | 0.000 | 3 |
MnCoGe (mp-20565) | 0.0165 | 0.025 | 3 |
ThRh2 (mp-568337) | 0.0000 | 0.000 | 2 |
Co2Ge (mp-1667) | 0.0139 | 0.052 | 2 |
Lu2In (mp-1250) | 0.0209 | 0.000 | 2 |
Y2In (mp-21294) | 0.0127 | 0.000 | 2 |
Sc2Al (mp-11220) | 0.0192 | 0.000 | 2 |
Ti (mp-72) | 0.1106 | 0.000 | 1 |
Li (mp-1063005) | 0.4189 | 0.019 | 1 |
Hf (mp-1009460) | 0.1213 | 0.045 | 1 |
Hg (mp-10861) | 0.3933 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Al Pt |
Final Energy/Atom-6.9628 eV |
Corrected Energy-41.7766 eV
-41.7766 eV = -41.7766 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)