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-0.316 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. |
Density4.47 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
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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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.000 | 283.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.001 | 283.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.004 | 283.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.011 | 223.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.011 | 193.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.012 | 104.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.012 | 283.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.013 | 59.6 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.023 | 59.6 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.030 | 234.0 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.031 | 238.5 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 1> | 0.034 | 262.7 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.042 | 292.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.044 | 223.6 |
WS2 (mp-224) | <1 0 1> | <1 0 1> | 0.046 | 229.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 0.049 | 152.0 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.055 | 223.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.059 | 263.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.059 | 193.8 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.060 | 253.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.062 | 262.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.063 | 175.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 0.074 | 253.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 0.075 | 253.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.080 | 313.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.081 | 204.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.082 | 223.6 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.099 | 204.8 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.105 | 104.3 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.110 | 313.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.111 | 193.8 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 1> | 0.112 | 164.2 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.120 | 50.7 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 0.122 | 202.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.124 | 87.8 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.124 | 263.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.129 | 223.6 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.139 | 313.0 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.142 | 223.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 0.142 | 253.4 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 0.147 | 229.8 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.156 | 74.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.160 | 193.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.161 | 298.1 |
Cu (mp-30) | <1 0 0> | <1 1 1> | 0.162 | 52.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.165 | 87.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.166 | 193.8 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.168 | 313.0 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.169 | 175.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.174 | 44.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
138 | 44 | 30 | -9 | 0 | 0 |
44 | 138 | 30 | 9 | 0 | 0 |
30 | 30 | 98 | 0 | 0 | 0 |
-9 | 9 | 0 | 39 | 0 | 0 |
0 | 0 | 0 | 0 | 39 | -9 |
0 | 0 | 0 | 0 | -9 | 47 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.6 | -2.5 | -1.8 | 2.5 | 0 | 0 |
-2.5 | 8.6 | -1.8 | -2.5 | 0 | 0 |
-1.8 | -1.8 | 11.3 | 0 | 0 | 0 |
2.5 | -2.5 | 0 | 26.4 | 0 | 0 |
0 | 0 | 0 | 0 | 26.4 | 4.9 |
0 | 0 | 0 | 0 | 4.9 | 22.2 |
Shear Modulus GV43 GPa |
Bulk Modulus KV65 GPa |
Shear Modulus GR41 GPa |
Bulk Modulus KR62 GPa |
Shear Modulus GVRH42 GPa |
Bulk Modulus KVRH64 GPa |
Elastic Anisotropy0.29 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca(AlSi)2 (mp-7704) | 0.0406 | 0.000 | 3 |
Ba(CdAs)2 (mp-8281) | 0.0592 | 0.000 | 3 |
Ca(ZnAs)2 (mp-9571) | 0.0673 | 0.000 | 3 |
Ca(ZnP)2 (mp-9569) | 0.0482 | 0.000 | 3 |
Eu(AlGe)2 (mp-20151) | 0.0800 | 0.000 | 3 |
Li8Mn(O2F)2 (mp-780086) | 0.7334 | 0.071 | 4 |
Li6Mn(FeO3)2 (mp-764386) | 0.2895 | 0.040 | 4 |
Li8VO5F (mp-765837) | 0.7362 | 0.049 | 4 |
LiCaGaN2 (mp-570948) | 0.7301 | 0.000 | 4 |
LiFeCuS2 (mp-755288) | 0.2755 | 0.124 | 4 |
Pu2O3 (mp-908430) | 0.2777 | 0.091 | 2 |
Bi2O3 (mp-1017552) | 0.2701 | 0.071 | 2 |
Pu2O3 (mp-21423) | 0.2437 | 0.091 | 2 |
Ce2O3 (mp-2721) | 0.2649 | 0.044 | 2 |
Ce2O3 (mp-906096) | 0.2765 | 0.044 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Al Si |
Final Energy/Atom-4.2921 eV |
Corrected Energy-21.4605 eV
-21.4605 eV = -21.4605 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)