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-1.408 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.471 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. |
Density5.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYN |
Band Gap0.010 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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdTe (mp-406) | <1 1 1> | <1 0 0> | -0.248 | 226.8 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | -0.173 | 226.8 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 0> | -0.127 | 216.5 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | -0.079 | 237.1 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | -0.071 | 214.3 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | -0.070 | 214.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | -0.017 | 216.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.001 | 68.7 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 0.002 | 206.2 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.002 | 68.7 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.002 | 144.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.003 | 68.7 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.005 | 304.1 |
InP (mp-20351) | <1 1 1> | <1 0 1> | 0.012 | 185.0 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.013 | 216.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.013 | 247.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.013 | 157.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.017 | 68.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.017 | 196.4 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.019 | 206.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.022 | 185.6 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 0.025 | 185.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 0.027 | 305.6 |
TiO2 (mp-390) | <1 1 1> | <1 0 1> | 0.029 | 327.3 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.049 | 157.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 1> | 0.050 | 305.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 0.054 | 244.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.054 | 185.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 0.056 | 185.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.061 | 175.3 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 1> | 0.077 | 183.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 0.085 | 227.7 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.090 | 157.0 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.093 | 237.1 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.099 | 68.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.099 | 157.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.103 | 285.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.105 | 117.7 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 0.106 | 224.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 0.109 | 185.0 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.111 | 127.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.115 | 71.4 |
PbS (mp-21276) | <1 1 1> | <1 0 1> | 0.121 | 185.0 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 0.130 | 285.7 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 0.147 | 165.0 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.160 | 88.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 1> | 0.162 | 224.1 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 0.165 | 156.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 0.167 | 298.9 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.169 | 61.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
282 | 112 | 6 | 0 | 0 | 0 |
112 | 282 | 6 | 0 | 0 | 0 |
6 | 6 | 474 | 0 | 0 | 0 |
0 | 0 | 0 | -23 | 0 | 0 |
0 | 0 | 0 | 0 | -23 | 0 |
0 | 0 | 0 | 0 | 0 | 85 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.2 | -1.7 | 0 | 0 | 0 | 0 |
-1.7 | 4.2 | 0 | 0 | 0 | 0 |
0 | 0 | 2.1 | 0 | 0 | 0 |
0 | 0 | 0 | -43.4 | 0 | 0 |
0 | 0 | 0 | 0 | -43.4 | 0 |
0 | 0 | 0 | 0 | 0 | 11.8 |
Shear Modulus GV69 GPa |
Bulk Modulus KV143 GPa |
Shear Modulus GR-85 GPa |
Bulk Modulus KR142 GPa |
Shear Modulus GVRH-8 GPa |
Bulk Modulus KVRH142 GPa |
Elastic Anisotropy-9.02 |
Poisson's Ratio0.53 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiNbS2 (mp-7936) | 0.5406 | 0.000 | 3 |
LiNbSe2 (mp-1025496) | 0.5210 | 0.000 | 3 |
MnMoN2 (mp-9374) | 0.6312 | 0.086 | 3 |
FeWN2 (mp-29076) | 0.4987 | 0.290 | 3 |
LiRuO2 (mp-28254) | 0.6556 | 0.088 | 3 |
MgO (mp-1009129) | 0.0119 | 0.338 | 2 |
HfC (mp-1008832) | 0.0478 | 0.763 | 2 |
PrN (mp-1009649) | 0.0087 | 0.354 | 2 |
RuN (mp-1002217) | 0.0291 | 0.721 | 2 |
RuC (mp-10030) | 0.0207 | 0.649 | 2 |
Na (mp-999501) | 0.6776 | 0.114 | 1 |
Bi (mp-567379) | 0.6937 | 0.059 | 1 |
N2 (mp-1061298) | 0.2353 | 0.000 | 1 |
Li (mp-604313) | 0.5243 | 0.262 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv N |
Final Energy/Atom-8.6171 eV |
Corrected Energy-17.2342 eV
-17.2342 eV = -17.2342 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)