Final Magnetic Moment3.548 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 / Atom0.208 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.208 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. |
Density9.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi + 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 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 308.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 208.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 113.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 195.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 199.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 208.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 124.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 211.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 99.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 274.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 324.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 322.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 65.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 267.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 243.9 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 322.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 308.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 276.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 249.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 238.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 162.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 341.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 211.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 124.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 322.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 224.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 224.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 199.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 260.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 99.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 274.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 113.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 16.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 274.2 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 215.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 215.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 113.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 208.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 243.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 146.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 260.2 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 208.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 129.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 249.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 149.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
87 | 41 | 40 | 0 | 0 | 0 |
41 | 87 | 40 | 0 | 0 | 0 |
40 | 40 | 88 | 0 | 0 | 0 |
0 | 0 | 0 | 44 | 0 | 0 |
0 | 0 | 0 | 0 | 44 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.4 | -5.6 | -4.9 | 0 | 0 | 0 |
-5.6 | 16.4 | -4.9 | 0 | 0 | 0 |
-4.9 | -4.9 | 15.7 | 0 | 0 | 0 |
0 | 0 | 0 | 22.7 | 0 | 0 |
0 | 0 | 0 | 0 | 22.7 | 0 |
0 | 0 | 0 | 0 | 0 | 43.9 |
Shear Modulus GV32 GPa |
Bulk Modulus KV56 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR56 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH56 GPa |
Elastic Anisotropy0.50 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr10Sb3Te7 (mp-676935) | 0.5477 | 0.149 | 3 |
Cr2AsSe (mp-676270) | 0.5078 | 0.304 | 3 |
Ni2SbTe (mp-676310) | 0.1181 | 0.010 | 3 |
Co2SbTe (mp-675568) | 0.0783 | 0.043 | 3 |
CuNiSb2 (mp-11834) | 0.5052 | 0.002 | 3 |
FeSe (mp-1065506) | 0.0299 | 0.191 | 2 |
TePt (mp-571512) | 0.0086 | 0.138 | 2 |
MnBi (mp-568382) | 0.0117 | 0.208 | 2 |
SbPt (mp-2845) | 0.0085 | 0.000 | 2 |
SnPt (mp-19856) | 0.0526 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Bi |
Final Energy/Atom-6.3182 eV |
Corrected Energy-25.2728 eV
-25.2728 eV = -25.2728 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)