Final Magnetic Moment0.000 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 / Atom-0.559 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. |
Density8.91 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
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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] |
---|---|---|---|---|
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.001 | 260.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.001 | 28.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.021 | 202.4 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.029 | 28.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.030 | 28.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.046 | 86.7 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.051 | 202.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.055 | 115.6 |
WSe2 (mp-1821) | <1 1 0> | <1 0 1> | 0.069 | 87.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.076 | 196.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.079 | 86.7 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.079 | 227.3 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.085 | 202.4 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.099 | 218.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 0.128 | 255.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.137 | 262.5 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.143 | 86.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.153 | 113.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.168 | 164.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.178 | 218.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.180 | 32.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.184 | 164.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.189 | 131.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.202 | 202.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.219 | 144.5 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.229 | 113.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.233 | 32.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.248 | 32.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.262 | 202.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.278 | 202.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.290 | 113.6 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.296 | 56.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.303 | 32.8 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.303 | 131.2 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 0.309 | 306.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.309 | 86.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.313 | 227.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.315 | 32.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.320 | 131.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.330 | 295.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.333 | 113.6 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.334 | 113.6 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.342 | 202.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.343 | 346.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.363 | 191.3 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.374 | 131.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.379 | 86.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.384 | 202.4 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.404 | 295.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.416 | 86.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
499 | 177 | 235 | 0 | 0 | 0 |
177 | 499 | 235 | 0 | 0 | 0 |
235 | 235 | 714 | 0 | 0 | 0 |
0 | 0 | 0 | 241 | 0 | 0 |
0 | 0 | 0 | 0 | 241 | 0 |
0 | 0 | 0 | 0 | 0 | 161 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.5 | -0.6 | -0.6 | 0 | 0 | 0 |
-0.6 | 2.5 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 1.8 | 0 | 0 | 0 |
0 | 0 | 0 | 4.1 | 0 | 0 |
0 | 0 | 0 | 0 | 4.1 | 0 |
0 | 0 | 0 | 0 | 0 | 6.2 |
Shear Modulus GV200 GPa |
Bulk Modulus KV334 GPa |
Shear Modulus GR192 GPa |
Bulk Modulus KR320 GPa |
Shear Modulus GVRH196 GPa |
Bulk Modulus KVRH327 GPa |
Elastic Anisotropy0.25 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaEu2O3 (mp-756336) | 0.2881 | 0.098 | 3 |
LiVS2 (mp-7543) | 0.3093 | 0.022 | 3 |
MgMnO2 (mp-1002569) | 0.2635 | 0.166 | 3 |
LiTiTe2 (mp-10189) | 0.3006 | 0.014 | 3 |
LiSnS2 (mp-27683) | 0.3103 | 0.098 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.4962 | 1.300 | 4 |
Li8TiMn3O12 (mp-767679) | 0.5089 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.5011 | 0.073 | 4 |
Li8MnCr3O12 (mp-766919) | 0.5425 | 0.113 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.4981 | 0.107 | 4 |
FeO (mp-849689) | 0.2360 | 0.104 | 2 |
CaTe (mp-569170) | 0.2935 | 0.034 | 2 |
FeO (mp-756436) | 0.2736 | 0.146 | 2 |
SrO (mp-754282) | 0.2948 | 0.090 | 2 |
KI (mp-1078836) | 0.2881 | 0.019 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6043 | 0.139 | 5 |
Na (mp-999501) | 0.4363 | 0.114 | 1 |
Xe (mp-979286) | 0.6268 | 0.006 | 1 |
Bi (mp-567379) | 0.6299 | 0.059 | 1 |
N2 (mp-1061298) | 0.6671 | 0.000 | 1 |
Te (mp-570459) | 0.6426 | 0.044 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv N |
Final Energy/Atom-9.9577 eV |
Corrected Energy-162.2109 eV
Uncorrected energy = -159.3229 eV
Composition-based energy adjustment (-0.361 eV/atom x 8.0 atoms) = -2.8880 eV
Corrected energy = -162.2109 eV
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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)