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-0.417 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density5.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg3Au |
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 MauguinP3c1 [165] |
Hall-P 3 2"c |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.000 | 228.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.000 | 57.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.001 | 228.6 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.001 | 228.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.002 | 57.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.005 | 139.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.015 | 139.6 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.019 | 57.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.020 | 228.6 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.024 | 139.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.025 | 171.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.026 | 228.6 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.044 | 139.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.047 | 279.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.050 | 279.1 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.059 | 209.3 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 0.099 | 279.1 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.100 | 139.6 |
TeO2 (mp-2125) | <1 1 1> | <1 0 0> | 0.101 | 209.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.102 | 228.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.109 | 270.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.111 | 209.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.112 | 285.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 0.113 | 209.3 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 0.120 | 270.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.127 | 279.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.128 | 139.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.130 | 285.8 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.138 | 228.6 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.138 | 279.1 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.142 | 120.9 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.144 | 139.6 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.144 | 228.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.149 | 171.5 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.155 | 57.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.163 | 139.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.167 | 228.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.187 | 209.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.187 | 228.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.200 | 270.6 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.207 | 209.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.217 | 279.1 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.237 | 241.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.256 | 285.8 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.263 | 279.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.271 | 279.1 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.289 | 209.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.292 | 228.6 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.294 | 209.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.298 | 285.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
98 | 47 | 27 | -1 | 0 | 0 |
47 | 98 | 27 | 1 | 0 | 0 |
27 | 27 | 116 | 0 | 0 | 0 |
-1 | 1 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | -1 |
0 | 0 | 0 | 0 | -1 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.6 | -6.1 | -1.7 | 0.4 | 0 | 0 |
-6.1 | 13.6 | -1.7 | -0.4 | 0 | 0 |
-1.7 | -1.7 | 9.4 | 0 | 0 | 0 |
0.4 | -0.4 | 0 | 34.7 | 0 | 0 |
0 | 0 | 0 | 0 | 34.7 | 0.7 |
0 | 0 | 0 | 0 | 0.7 | 39.3 |
Shear Modulus GV31 GPa |
Bulk Modulus KV57 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR57 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH57 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrIn2Ir (mp-20497) | 0.6885 | 0.000 | 3 |
MgNi2P (mp-17942) | 0.6978 | 0.000 | 3 |
YbSiPt2 (mp-864645) | 0.7269 | 0.000 | 3 |
EuSn2Ir (mp-22742) | 0.7331 | 0.000 | 3 |
SrMg2Pd (mp-1079853) | 0.7101 | 0.000 | 3 |
LaF3 (mp-905) | 0.1774 | 0.000 | 2 |
Cu3P (mp-14012) | 0.1960 | 0.023 | 2 |
CeF3 (mp-510560) | 0.1997 | 0.000 | 2 |
NdF3 (mp-254) | 0.1668 | 0.067 | 2 |
PrF3 (mp-2651) | 0.1630 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Au |
Final Energy/Atom-2.4334 eV |
Corrected Energy-58.4019 eV
Uncorrected energy = -58.4019 eV
Corrected energy = -58.4019 eV
|
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)