Final Magnetic Moment4.188 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-0.199 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.001 | 237.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.001 | 237.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.001 | 305.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.003 | 34.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.011 | 299.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.012 | 135.9 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.015 | 262.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.015 | 101.9 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.016 | 237.8 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.022 | 237.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.024 | 135.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.024 | 194.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.029 | 187.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.042 | 194.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.042 | 135.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.051 | 237.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.051 | 86.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.052 | 149.7 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.053 | 135.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.057 | 345.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.057 | 237.8 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.061 | 237.8 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 0.062 | 112.3 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.067 | 169.9 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 0.084 | 322.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.105 | 194.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.113 | 187.1 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.125 | 336.8 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.137 | 169.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.140 | 169.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.143 | 112.3 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.146 | 262.0 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.147 | 108.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.147 | 108.0 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.152 | 108.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.161 | 135.9 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.161 | 172.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.168 | 172.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.169 | 108.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.170 | 194.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.172 | 86.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.194 | 112.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.202 | 194.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 0.202 | 280.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.203 | 237.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.203 | 64.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.204 | 169.9 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.205 | 224.6 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 0.206 | 280.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.212 | 237.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
252 | 101 | 128 | 0 | 0 | -1 |
101 | 253 | 128 | 0 | 0 | -0 |
128 | 128 | 211 | 0 | 0 | -0 |
0 | 0 | 0 | 87 | -0 | 0 |
0 | 0 | 0 | -0 | 87 | 0 |
-1 | -0 | -0 | 0 | 0 | 75 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.8 | -0.8 | -3.1 | 0 | 0 | 0 |
-0.8 | 5.8 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 8.5 | 0 | 0 | 0 |
0 | 0 | 0 | 11.5 | 0 | 0 |
0 | 0 | 0 | 0 | 11.5 | 0 |
0 | 0 | 0 | 0 | 0 | 13.3 |
Shear Modulus GV74 GPa |
Bulk Modulus KV159 GPa |
Shear Modulus GR69 GPa |
Bulk Modulus KR159 GPa |
Shear Modulus GVRH72 GPa |
Bulk Modulus KVRH159 GPa |
Elastic Anisotropy0.34 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba2SrI6 (mp-760418) | 0.1190 | 0.018 | 3 |
PrSnPt (mp-20390) | 0.1450 | 0.000 | 3 |
MnAsRu (mp-10049) | 0.0707 | 0.000 | 3 |
NdSnPt (mp-21111) | 0.1435 | 0.000 | 3 |
MnGeRh (mp-1079184) | 0.1203 | 0.009 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.5260 | 0.000 | 4 |
Mg3Al9FeSi5 (mp-7062) | 0.5977 | 0.006 | 4 |
Tm3Mn3Ga2Si (mp-570450) | 0.6130 | 0.090 | 4 |
Dy3Mn3Ga2Si (mp-21038) | 0.6196 | 0.122 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.4040 | 0.088 | 4 |
Mn2P (mp-571176) | 0.2281 | 0.000 | 2 |
BaI2 (mp-568536) | 0.1676 | 0.006 | 2 |
CeSe2 (mp-1021484) | 0.1072 | 0.019 | 2 |
US2 (mp-2849) | 0.1630 | 0.000 | 2 |
Ni2P (mp-21167) | 0.2378 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Fe_pv As |
Final Energy/Atom-7.6293 eV |
Corrected Energy-68.6633 eV
-68.6633 eV = -68.6633 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)