Final Magnetic Moment7.190 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-0.105 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. |
Density7.65 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
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%)
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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] |
---|---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.001 | 273.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.001 | 21.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.003 | 84.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.003 | 311.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.008 | 272.2 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.009 | 155.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.015 | 269.4 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.023 | 86.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 1> | 0.024 | 200.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.026 | 84.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.027 | 200.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.030 | 210.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.038 | 63.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.038 | 311.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.043 | 278.0 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 0.046 | 315.3 |
C (mp-48) | <1 1 0> | <1 1 1> | 0.052 | 198.6 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.052 | 119.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 0.052 | 143.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.054 | 303.1 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 0.056 | 200.6 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.060 | 273.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 0.067 | 258.0 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.082 | 272.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 0.095 | 258.0 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 0.096 | 136.1 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 0.096 | 258.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.097 | 235.7 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.097 | 155.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 1> | 0.098 | 286.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.099 | 21.1 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.099 | 63.2 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 0.107 | 291.6 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.108 | 134.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 0.113 | 200.6 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.113 | 101.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 0.114 | 143.3 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 1> | 0.117 | 286.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.117 | 143.3 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 0.120 | 136.1 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.129 | 233.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 0.131 | 258.0 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.133 | 291.6 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 0.136 | 286.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.142 | 273.8 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.150 | 315.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.154 | 168.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.163 | 136.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 0.165 | 143.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.166 | 269.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
192 | 123 | 113 | 0 | 0 | 4 |
123 | 192 | 112 | 0 | 0 | -4 |
113 | 112 | 262 | 0 | 0 | 0 |
0 | 0 | 0 | 48 | 0 | 0 |
0 | 0 | 0 | 0 | 48 | 0 |
4 | -4 | 0 | 0 | 0 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.6 | -5 | -2 | 0 | 0 | -1.4 |
-5 | 9.6 | -2 | 0 | 0 | 1.4 |
-2 | -2 | 5.5 | 0 | 0 | 0 |
0 | 0 | 0 | 20.8 | 0 | 0 |
0 | 0 | 0 | 0 | 20.8 | 0 |
-1.4 | 1.4 | 0 | 0 | 0 | 25.9 |
Shear Modulus GV47 GPa |
Bulk Modulus KV149 GPa |
Shear Modulus GR45 GPa |
Bulk Modulus KR147 GPa |
Shear Modulus GVRH46 GPa |
Bulk Modulus KVRH148 GPa |
Elastic Anisotropy0.28 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeZn3Cu2 (mp-7247) | 0.0293 | 0.000 | 3 |
CeGa3Pd2 (mp-3494) | 0.0292 | 0.000 | 3 |
UAl3Pd2 (mp-4561) | 0.1179 | 0.080 | 3 |
UGa3Pd2 (mp-20899) | 0.0053 | 0.041 | 3 |
LaGa3Pd2 (mp-21201) | 0.1077 | 0.000 | 3 |
LaIr5 (mp-1384) | 0.0082 | 0.065 | 2 |
DyCo5 (mp-2551) | 0.0122 | 0.006 | 2 |
SmNi5 (mp-1075) | 0.0078 | 0.000 | 2 |
HoCo5 (mp-2435) | 0.0090 | 0.009 | 2 |
SmCu5 (mp-227) | 0.0128 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Co |
Final Energy/Atom-7.1058 eV |
Corrected Energy-42.6351 eV
-42.6351 eV = -42.6351 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)