Final Magnetic Moment0.341 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.395 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. |
Density7.60 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 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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.003 | 256.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.005 | 256.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.005 | 21.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.008 | 192.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.023 | 235.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.026 | 342.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.027 | 342.0 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.029 | 320.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.038 | 213.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.046 | 192.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.051 | 85.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.057 | 85.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.058 | 85.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.059 | 277.9 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.076 | 213.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.089 | 171.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.093 | 242.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.096 | 277.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.110 | 85.5 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.115 | 277.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 0.116 | 245.9 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.119 | 256.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.122 | 277.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.125 | 85.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.126 | 21.4 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.126 | 256.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.128 | 149.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.135 | 342.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.139 | 342.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.148 | 277.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.168 | 299.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.172 | 277.9 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.178 | 277.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.187 | 277.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.188 | 277.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.188 | 277.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.196 | 342.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.201 | 342.0 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.203 | 363.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.212 | 342.0 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.247 | 320.6 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.256 | 342.0 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.257 | 171.0 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.263 | 106.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.273 | 277.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.287 | 277.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.298 | 277.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.300 | 106.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.307 | 21.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.316 | 192.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
204 | 106 | 89 | 9 | 0 | 0 |
106 | 204 | 89 | -9 | 0 | 0 |
89 | 89 | 214 | 0 | 0 | 0 |
9 | -9 | 0 | 51 | 0 | 0 |
0 | 0 | 0 | 0 | 51 | 9 |
0 | 0 | 0 | 0 | 9 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.4 | -3.1 | -1.7 | -1.9 | 0 | 0 |
-3.1 | 7.4 | -1.7 | 1.9 | 0 | 0 |
-1.7 | -1.7 | 6.1 | 0 | 0 | 0 |
-1.9 | 1.9 | 0 | 20.2 | 0 | 0 |
0 | 0 | 0 | 0 | 20.2 | -3.8 |
0 | 0 | 0 | 0 | -3.8 | 21 |
Shear Modulus GV53 GPa |
Bulk Modulus KV132 GPa |
Shear Modulus GR51 GPa |
Bulk Modulus KR132 GPa |
Shear Modulus GVRH52 GPa |
Bulk Modulus KVRH132 GPa |
Elastic Anisotropy0.19 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbAl2Cu (mp-977428) | 0.3486 | 0.000 | 3 |
Gd3Al7Ag2 (mp-637182) | 0.3323 | 0.000 | 3 |
GdMg2Ni9 (mp-567249) | 0.3762 | 0.451 | 3 |
CaMg2Ni9 (mp-12695) | 0.3503 | 0.013 | 3 |
Ca3Al7Ag2 (mp-11430) | 0.3114 | 0.000 | 3 |
HoNi3 (mp-2042) | 0.0354 | 0.000 | 2 |
ErNi3 (mp-1095554) | 0.0416 | 0.000 | 2 |
YIr3 (mp-1095497) | 0.0804 | 0.020 | 2 |
ErNi3 (mp-1051) | 0.0467 | 0.000 | 2 |
SmNi3 (mp-1095619) | 0.0504 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Ni_pv |
Final Energy/Atom-6.3468 eV |
Corrected Energy-76.1611 eV
-76.1611 eV = -76.1611 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)