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-0.469 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. |
Density5.28 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
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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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 0.000 | 195.0 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.000 | 260.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.000 | 86.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.000 | 281.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.004 | 281.7 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.013 | 368.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.014 | 55.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.014 | 95.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.021 | 281.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.025 | 281.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.030 | 110.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.031 | 21.7 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.048 | 65.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.051 | 21.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.059 | 195.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.067 | 195.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.069 | 260.0 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.074 | 195.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.075 | 260.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.083 | 260.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.083 | 260.0 |
CaCO3 (mp-3953) | <1 1 1> | <0 0 1> | 0.088 | 151.7 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.089 | 86.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.097 | 346.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.106 | 286.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.108 | 238.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.115 | 286.1 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.119 | 151.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.120 | 346.7 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.121 | 190.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.123 | 195.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.130 | 303.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 0> | 0.138 | 286.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.139 | 346.7 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.140 | 108.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.149 | 86.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.155 | 281.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.163 | 21.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.166 | 216.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.187 | 346.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.200 | 65.0 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.204 | 275.3 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.207 | 325.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.207 | 281.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.224 | 238.4 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.225 | 65.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.228 | 86.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.243 | 55.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.250 | 21.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.276 | 275.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
228 | 68 | 72 | 11 | 0 | 0 |
68 | 228 | 72 | -11 | 0 | 0 |
72 | 72 | 266 | 0 | 0 | 0 |
11 | -11 | 0 | 63 | 0 | 0 |
0 | 0 | 0 | 0 | 63 | 11 |
0 | 0 | 0 | 0 | 11 | 80 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.2 | -1.3 | -1.1 | -1.1 | 0 | 0 |
-1.3 | 5.2 | -1.1 | 1.1 | 0 | 0 |
-1.1 | -1.1 | 4.3 | 0 | 0 | 0 |
-1.1 | 1.1 | 0 | 16.2 | 0 | 0 |
0 | 0 | 0 | 0 | 16.2 | -2.2 |
0 | 0 | 0 | 0 | -2.2 | 12.8 |
Shear Modulus GV75 GPa |
Bulk Modulus KV127 GPa |
Shear Modulus GR72 GPa |
Bulk Modulus KR127 GPa |
Shear Modulus GVRH74 GPa |
Bulk Modulus KVRH127 GPa |
Elastic Anisotropy0.22 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg2Ni3P (mp-8969) | 0.0803 | 0.000 | 3 |
Sm2GeRh3 (mp-31402) | 0.2358 | 0.000 | 3 |
Ca2GePd3 (mp-1071127) | 0.1158 | 0.000 | 3 |
Y2GeRh3 (mp-10214) | 0.2304 | 0.000 | 3 |
Pr2GeRh3 (mp-1077830) | 0.1830 | 0.000 | 3 |
NdMn2 (mp-1095569) | 0.3197 | 0.436 | 2 |
TmMn2 (mp-30786) | 0.2901 | 0.033 | 2 |
ErMn2 (mp-913259) | 0.3085 | 0.042 | 2 |
SmMn2 (mp-1095689) | 0.3446 | 0.305 | 2 |
NdMn2 (mp-569334) | 0.2712 | 0.436 | 2 |
Co (mp-1072089) | 0.5918 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Si Ni_pv |
Final Energy/Atom-4.7971 eV |
Corrected Energy-28.7828 eV
-28.7828 eV = -28.7828 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)