Final Magnetic Moment0.004 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-0.160 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density13.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCdAu |
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 MauguinP31m [157] |
HallP 3 2 |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.001 | 175.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.002 | 99.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.009 | 234.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.022 | 257.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.026 | 230.2 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.032 | 234.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.033 | 347.2 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.043 | 234.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.044 | 58.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.051 | 58.5 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 0.053 | 257.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.069 | 234.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.074 | 175.6 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.075 | 234.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.078 | 234.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.080 | 257.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.081 | 207.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.095 | 234.2 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.095 | 234.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.098 | 248.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.100 | 297.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.104 | 248.0 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.107 | 257.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.118 | 175.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.121 | 292.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 0.124 | 230.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 0.136 | 230.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 0.138 | 207.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.138 | 347.2 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.149 | 248.0 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.152 | 234.2 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.155 | 292.7 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.163 | 230.2 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 0.164 | 207.9 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.169 | 148.8 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.170 | 198.4 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.172 | 198.4 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 0.173 | 307.0 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 0.174 | 230.2 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.191 | 347.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.191 | 347.2 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.199 | 171.8 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.200 | 58.5 |
BN (mp-984) | <1 0 1> | <1 0 1> | 0.210 | 307.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.212 | 230.2 |
Al (mp-134) | <1 1 0> | <1 0 1> | 0.228 | 230.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.229 | 230.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.233 | 230.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.236 | 234.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 0.238 | 171.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
135 | 79 | 65 | 0 | -8 | 0 |
79 | 135 | 65 | 0 | 8 | 0 |
65 | 65 | 141 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 8 |
-8 | 8 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 8 | 0 | 28 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14 | -7.5 | -3 | 0 | 11.6 | 0 |
-7.5 | 14 | -3 | 0 | -11.6 | 0 |
-3 | -3 | 9.8 | 0 | 0 | 0 |
0 | 0 | 0 | 77.1 | 0 | -23.3 |
11.6 | -11.6 | 0 | 0 | 77.1 | 0 |
0 | 0 | 0 | -23.3 | 0 | 43 |
Shear Modulus GV25 GPa |
Bulk Modulus KV92 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR92 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH92 GPa |
Elastic Anisotropy1.69 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ti4Ga3Ni2 (mp-30705) | 0.6604 | 0.052 | 3 |
NdInCo2 (mp-1078606) | 0.7144 | 0.054 | 3 |
HoInCo2 (mp-1079173) | 0.7107 | 0.044 | 3 |
SmInCo2 (mp-1079575) | 0.7252 | 0.022 | 3 |
YInCo2 (mp-1079716) | 0.7231 | 0.008 | 3 |
Cu10Sn3 (mp-30597) | 0.6571 | 0.026 | 2 |
Cu10Sn3 (mp-568495) | 0.6189 | 0.022 | 2 |
TiNi (mp-597) | 0.5281 | 0.023 | 2 |
TiNi (mp-570810) | 0.5192 | 0.023 | 2 |
Mg2Bi (mp-1039091) | 0.6359 | 0.151 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Au |
Final Energy/Atom-2.2587 eV |
Corrected Energy-40.6567 eV
-40.6567 eV = -40.6567 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)