Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.000 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. |
Density12.03 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
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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] |
---|---|---|---|---|
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.000 | 45.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.000 | 84.5 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.000 | 201.4 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.004 | 84.5 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.007 | 201.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.022 | 45.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.022 | 84.5 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.026 | 201.4 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 0.042 | 214.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 0.055 | 53.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.063 | 164.6 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 0.065 | 227.4 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 0.068 | 53.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.072 | 94.0 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 1> | 0.126 | 128.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.133 | 94.0 |
MgF2 (mp-1249) | <1 1 1> | <1 1 1> | 0.139 | 149.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.147 | 141.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.148 | 84.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.160 | 207.9 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 0.168 | 201.5 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.171 | 207.9 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.178 | 78.0 |
MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 0.185 | 117.6 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 0.187 | 142.5 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.193 | 141.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.193 | 45.5 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 0> | 0.199 | 142.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 0.216 | 295.5 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 0.224 | 203.6 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 0.229 | 117.6 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 0.229 | 203.6 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.230 | 164.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.241 | 129.9 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.271 | 201.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.278 | 106.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.291 | 26.0 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.298 | 78.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.317 | 201.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 0.317 | 142.5 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.329 | 129.9 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.337 | 183.2 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 0.349 | 293.9 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.349 | 162.4 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.353 | 311.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 0.358 | 213.7 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 0.369 | 201.5 |
Fe2O3 (mp-24972) | <1 0 1> | <1 1 1> | 0.378 | 149.6 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.381 | 233.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.394 | 97.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
559 | 178 | 166 | 0 | 0 | 0 |
178 | 559 | 166 | 0 | 0 | 0 |
166 | 166 | 635 | 0 | 0 | 0 |
0 | 0 | 0 | 181 | 0 | 0 |
0 | 0 | 0 | 0 | 181 | 0 |
0 | 0 | 0 | 0 | 0 | 190 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.1 | -0.5 | -0.4 | 0 | 0 | 0 |
-0.5 | 2.1 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 1.8 | 0 | 0 | 0 |
0 | 0 | 0 | 5.5 | 0 | 0 |
0 | 0 | 0 | 0 | 5.5 | 0 |
0 | 0 | 0 | 0 | 0 | 5.3 |
Shear Modulus GV193 GPa |
Bulk Modulus KV308 GPa |
Shear Modulus GR192 GPa |
Bulk Modulus KR307 GPa |
Shear Modulus GVRH193 GPa |
Bulk Modulus KVRH308 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.24 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -9.273 | 13.945 | 17.102 | 7.618 | |||
pack_evans_james | -9.273 | 13.947 | 1.892 | 3.875 | |||
vinet | -9.276 | 13.934 | 17.492 | 5.959 | |||
tait | -9.274 | 13.935 | 1.914 | 6.038 | |||
birch_euler | -9.274 | 13.942 | 2.150 | 0.905 | |||
pourier_tarantola | -9.280 | 13.928 | 0.335 | 2.947 | |||
birch_lagrange | -9.296 | 13.938 | 1.261 | 6.486 | |||
murnaghan | -9.270 | 13.964 | 1.843 | 3.713 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2753 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1501 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3922 | 0.193 | 4 |
Sm3Er (mp-979614) | 0.0155 | 0.022 | 2 |
Ni3S (mp-976881) | 0.0119 | 0.371 | 2 |
YZr (mp-971933) | 0.0018 | 0.113 | 2 |
PmHo (mp-973796) | 0.0145 | 0.026 | 2 |
Mg3Sc (mp-864937) | 0.0037 | 0.005 | 2 |
Pr (mp-1059256) | 0.0225 | 0.029 | 1 |
Be (mp-87) | 0.0036 | 0.000 | 1 |
Os (mp-49) | 0.0019 | 0.000 | 1 |
Fe (mp-136) | 0.0097 | 0.098 | 1 |
Sc (mp-1057622) | 0.0167 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ru_pv |
Final Energy/Atom-9.2744 eV |
Corrected Energy-18.5488 eV
-18.5488 eV = -18.5488 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)