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-0.236 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. |
Density4.71 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*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.001 | 288.7 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.003 | 126.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.006 | 288.7 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.017 | 379.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.020 | 162.5 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.027 | 343.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.031 | 126.4 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.042 | 343.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.051 | 162.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.058 | 162.5 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.064 | 234.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.064 | 343.1 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.071 | 126.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.087 | 343.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.093 | 288.9 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.098 | 144.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.105 | 216.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.125 | 126.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.126 | 126.4 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.131 | 216.7 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.131 | 270.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.155 | 343.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.161 | 126.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.162 | 288.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.163 | 72.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.185 | 162.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.188 | 270.9 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.193 | 216.7 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.198 | 216.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.206 | 288.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.221 | 72.2 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.230 | 216.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.233 | 72.2 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.247 | 234.8 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.267 | 216.7 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 0.270 | 307.0 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.273 | 288.9 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.281 | 166.7 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.307 | 234.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.330 | 216.7 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.337 | 288.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.342 | 325.0 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.355 | 343.1 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 0.361 | 288.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.370 | 72.2 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.371 | 162.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.375 | 234.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.378 | 325.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.379 | 90.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 0.385 | 307.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
309 | 72 | 80 | -4 | 0 | 0 |
72 | 309 | 80 | 4 | 0 | 0 |
80 | 80 | 308 | 0 | 0 | 0 |
-4 | 4 | 0 | 141 | 0 | 0 |
0 | 0 | 0 | 0 | 141 | -4 |
0 | 0 | 0 | 0 | -4 | 118 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.6 | -0.6 | -0.8 | 0.1 | 0 | 0 |
-0.6 | 3.6 | -0.8 | -0.1 | 0 | 0 |
-0.8 | -0.8 | 3.6 | 0 | 0 | 0 |
0.1 | -0.1 | 0 | 7.1 | 0 | 0 |
0 | 0 | 0 | 0 | 7.1 | 0.2 |
0 | 0 | 0 | 0 | 0.2 | 8.4 |
Shear Modulus GV126 GPa |
Bulk Modulus KV155 GPa |
Shear Modulus GR125 GPa |
Bulk Modulus KR155 GPa |
Shear Modulus GVRH126 GPa |
Bulk Modulus KVRH155 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.18 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbAl2Cu (mp-977428) | 0.4702 | 0.000 | 3 |
Gd3Al7Ag2 (mp-637182) | 0.3076 | 0.000 | 3 |
Y3Al7Cu2 (mp-865990) | 0.2180 | 0.000 | 3 |
Ca3Al7Cu2 (mp-10876) | 0.3284 | 0.000 | 3 |
Ca3Al7Ag2 (mp-11430) | 0.4055 | 0.000 | 3 |
HoFe3 (mp-30634) | 0.3933 | 0.000 | 2 |
ErFe3 (mp-569783) | 0.3584 | 0.000 | 2 |
TbFe3 (mp-2584) | 0.3868 | 0.000 | 2 |
ErNi3 (mp-1095554) | 0.4253 | 0.000 | 2 |
YbCo3 (mp-1095601) | 0.4276 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Nb_pv |
Final Energy/Atom-5.5657 eV |
Corrected Energy-66.7881 eV
-66.7881 eV = -66.7881 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)