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 / Atom0.014 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density8.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCd |
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 ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.000 | 23.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.001 | 31.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.001 | 101.9 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.002 | 242.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.002 | 148.9 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 0.003 | 154.8 |
Ga2O3 (mp-886) | <1 1 1> | <1 1 1> | 0.006 | 255.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.008 | 101.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 0.008 | 216.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.010 | 70.5 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 1> | 0.011 | 156.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.012 | 23.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.013 | 195.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.014 | 123.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.015 | 195.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.015 | 154.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.015 | 141.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.020 | 321.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.027 | 143.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.028 | 35.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.028 | 70.5 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 0.034 | 312.2 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 0> | 0.035 | 160.9 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 0> | 0.036 | 278.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.036 | 31.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.038 | 123.8 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.040 | 211.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.043 | 195.9 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 0.044 | 159.7 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 1> | 0.044 | 156.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 0.045 | 97.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.047 | 164.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 0.047 | 156.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.051 | 35.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.051 | 312.2 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 1> | 0.053 | 214.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 0.053 | 136.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.054 | 71.5 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.054 | 321.2 |
GaTe (mp-542812) | <0 1 0> | <0 0 1> | 0.058 | 188.0 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 0> | 0.061 | 154.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.063 | 214.7 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 1> | 0.064 | 214.7 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 1> | 0.065 | 214.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 0.072 | 214.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.073 | 321.7 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.073 | 216.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.073 | 282.1 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 0.079 | 78.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.082 | 148.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
87 | 39 | 28 | 0 | 0 | 0 |
39 | 87 | 28 | 0 | 0 | 0 |
28 | 28 | 43 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.8 | -4.7 | -7.3 | 0 | 0 | 0 |
-4.7 | 15.8 | -7.3 | 0 | 0 | 0 |
-7.3 | -7.3 | 32.6 | 0 | 0 | 0 |
0 | 0 | 0 | 89 | 0 | 0 |
0 | 0 | 0 | 0 | 89 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Shear Modulus GV18 GPa |
Bulk Modulus KV45 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR39 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH42 GPa |
Elastic Anisotropy0.98 |
Poisson's Ratio0.33 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -0.908 | 23.082 | 2.319 | 11.360 | |||
pack_evans_james | -0.908 | 23.086 | 0.256 | 5.118 | |||
vinet | -0.909 | 23.030 | 2.411 | 8.092 | |||
tait | -0.908 | 23.057 | 0.259 | 7.370 | |||
birch_euler | -0.908 | 23.038 | 0.299 | 2.344 | |||
pourier_tarantola | -0.911 | 22.984 | 0.049 | 4.363 | |||
birch_lagrange | -0.916 | 22.995 | 0.191 | 7.639 | |||
murnaghan | -0.907 | 23.135 | 0.248 | 4.830 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hg3As (mp-973599) | 0.0632 | 0.277 | 2 |
KLu (mp-973245) | 0.0076 | 0.570 | 2 |
KTm (mp-974062) | 0.0538 | 0.551 | 2 |
CsY (mp-984762) | 0.0678 | 0.717 | 2 |
CeMg (mp-1038715) | 0.1783 | 0.036 | 2 |
Cr (mp-89) | 0.6705 | 0.420 | 1 |
N2 (mp-672234) | 0.4221 | 0.000 | 1 |
W (mp-1065340) | 0.6525 | 0.491 | 1 |
Zn (mp-79) | 0.0228 | 0.000 | 1 |
Hg (mp-121) | 0.6802 | 0.027 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd |
Final Energy/Atom-0.9093 eV |
Corrected Energy-1.8186 eV
-1.8186 eV = -1.8186 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)