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 / Atom-0.483 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. |
Density6.47 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.000 | 70.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.000 | 23.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.001 | 196.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.001 | 196.7 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.002 | 125.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.003 | 149.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.007 | 31.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.009 | 70.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.018 | 23.6 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.019 | 244.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.022 | 196.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.023 | 220.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.024 | 146.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.025 | 102.3 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 0.026 | 228.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.030 | 146.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.035 | 31.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.037 | 251.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.039 | 220.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.045 | 244.0 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.049 | 141.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.054 | 102.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.065 | 196.7 |
GaTe (mp-542812) | <0 1 0> | <0 0 1> | 0.065 | 188.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.075 | 125.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.079 | 330.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.080 | 220.3 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.080 | 141.6 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.081 | 196.7 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.084 | 220.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.087 | 149.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 0.092 | 322.6 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.110 | 346.3 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.111 | 212.5 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 0.112 | 322.6 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.119 | 220.3 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.124 | 346.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.129 | 149.5 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.129 | 322.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.142 | 141.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.148 | 157.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.150 | 346.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.151 | 165.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.165 | 220.3 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.170 | 190.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.174 | 251.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.178 | 291.2 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.180 | 183.4 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.182 | 188.9 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.206 | 244.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
290 | 119 | 130 | 0 | 0 | 0 |
119 | 290 | 130 | 0 | 0 | 0 |
130 | 130 | 277 | 0 | 0 | 0 |
0 | 0 | 0 | 140 | 0 | 0 |
0 | 0 | 0 | 0 | 140 | 0 |
0 | 0 | 0 | 0 | 0 | 85 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.7 | -1.2 | -1.6 | 0 | 0 | 0 |
-1.2 | 4.7 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 5.1 | 0 | 0 | 0 |
0 | 0 | 0 | 7.1 | 0 | 0 |
0 | 0 | 0 | 0 | 7.1 | 0 |
0 | 0 | 0 | 0 | 0 | 11.7 |
Shear Modulus GV105 GPa |
Bulk Modulus KV180 GPa |
Shear Modulus GR98 GPa |
Bulk Modulus KR180 GPa |
Shear Modulus GVRH101 GPa |
Bulk Modulus KVRH180 GPa |
Elastic Anisotropy0.38 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr2GeC (mp-922991) | 0.1450 | 0.007 | 3 |
Cr2SiC (mp-1078494) | 0.1252 | 0.117 | 3 |
Cr2GeC (mp-19821) | 0.1502 | 0.007 | 3 |
CsTmS2 (mp-1078990) | 0.1312 | 0.000 | 3 |
CsLuS2 (mp-1087532) | 0.0923 | 0.000 | 3 |
AlCl3 (mp-25470) | 0.6501 | 0.910 | 2 |
PbI2 (mp-672671) | 0.7173 | 0.006 | 2 |
Ni2H (mp-753890) | 0.7082 | 0.023 | 2 |
VS2 (mvc-12727) | 0.7254 | 0.088 | 2 |
Ti2O (mp-1215) | 0.6729 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C V_pv Ge_d |
Final Energy/Atom-8.4886 eV |
Corrected Energy-67.9090 eV
-67.9090 eV = -67.9090 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)