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-0.253 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. |
Density7.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.014 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.000 | 277.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.002 | 277.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.035 | 123.8 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 0.040 | 154.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.043 | 277.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.051 | 277.9 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.052 | 92.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.066 | 92.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.067 | 277.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.077 | 277.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.084 | 92.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.089 | 123.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.123 | 277.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.129 | 92.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.138 | 277.9 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.148 | 92.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 0.156 | 154.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.170 | 277.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.177 | 247.6 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.179 | 277.9 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.179 | 92.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.205 | 247.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.242 | 185.2 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.255 | 277.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.262 | 92.6 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.268 | 247.6 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.268 | 277.9 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.302 | 277.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.347 | 277.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.370 | 277.9 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.374 | 277.9 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.399 | 277.9 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 0.401 | 277.9 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.444 | 277.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.482 | 277.9 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.496 | 92.6 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.672 | 277.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.702 | 277.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
58 | 18 | 24 | 18 | 9 | 0 |
18 | 58 | 24 | -18 | -9 | 0 |
24 | 24 | 47 | 0 | 0 | 0 |
18 | -18 | 0 | 28 | 0 | -9 |
9 | -9 | 0 | 0 | 28 | 18 |
0 | 0 | 0 | -9 | 18 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
53.2 | -33.8 | -9.9 | -55.7 | -28 | 0 |
-33.8 | 53.2 | -9.9 | 55.7 | 28 | 0 |
-9.9 | -9.9 | 31.2 | 0 | 0 | 0 |
-55.7 | 55.7 | 0 | 125.4 | 0 | 56.1 |
-28 | 28 | 0 | 0 | 125.4 | -111.3 |
0 | 0 | 0 | 56.1 | -111.3 | 174 |
Shear Modulus GV22 GPa |
Bulk Modulus KV33 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR33 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH33 GPa |
Elastic Anisotropy9.66 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mo2RuSe4 (mp-675462) | 0.4462 | 0.002 | 3 |
ZrVP (mp-22302) | 0.6652 | 0.000 | 3 |
Mo3S3Br (mp-29231) | 0.6466 | 0.027 | 3 |
Zr2Nb3Ge4 (mp-540755) | 0.6859 | 0.082 | 3 |
HfVP (mp-1095442) | 0.6402 | 0.000 | 3 |
Sr8Ga7 (mp-30667) | 0.6048 | 0.000 | 2 |
USe2 (mp-20077) | 0.6741 | 0.036 | 2 |
Nb5Ge4 (mp-21681) | 0.6763 | 0.091 | 2 |
Sr8Al7 (mp-11224) | 0.6255 | 0.009 | 2 |
Mo3Se4 (mp-21021) | 0.6076 | 0.061 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv |
Final Energy/Atom-6.6973 eV |
Corrected Energy-93.7616 eV
-93.7616 eV = -93.7616 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)