Final Magnetic Moment0.016 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-0.739 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density5.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaSi |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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] |
---|---|---|---|---|
MgO (mp-1265) | <1 1 1> | <0 1 1> | 0.012 | 125.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.012 | 33.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.018 | 184.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.019 | 97.0 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 0.022 | 61.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.027 | 72.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.032 | 48.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 0.033 | 291.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.040 | 194.0 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 0.042 | 198.0 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.044 | 51.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.050 | 184.1 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.056 | 51.2 |
Ga2O3 (mp-886) | <1 1 -1> | <0 0 1> | 0.062 | 242.5 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 0.063 | 237.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 0.065 | 61.4 |
NaCl (mp-22862) | <1 1 1> | <0 1 1> | 0.066 | 166.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.067 | 48.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.072 | 72.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.073 | 48.5 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 0.088 | 271.1 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.091 | 363.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 0.097 | 66.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 0.098 | 291.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 0.100 | 203.3 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 0.102 | 283.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 0.102 | 283.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 0.103 | 135.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.106 | 266.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.109 | 194.0 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.112 | 283.1 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 0.112 | 184.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.113 | 266.8 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 0.122 | 101.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.127 | 218.3 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.135 | 218.3 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 0.135 | 283.1 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 0.140 | 135.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.160 | 255.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.171 | 245.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.172 | 291.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.173 | 218.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.176 | 194.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.178 | 306.9 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 1> | 0.182 | 291.7 |
C (mp-48) | <0 0 1> | <0 1 0> | 0.185 | 169.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.188 | 153.5 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.194 | 204.7 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 0.203 | 169.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 0.205 | 67.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
126 | 46 | 32 | 0 | 0 | 0 |
46 | 113 | 51 | 0 | 0 | 0 |
32 | 51 | 120 | 0 | 0 | 0 |
0 | 0 | 0 | 59 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.4 | -3.4 | -1 | 0 | 0 | 0 |
-3.4 | 12.1 | -4.2 | 0 | 0 | 0 |
-1 | -4.2 | 10.4 | 0 | 0 | 0 |
0 | 0 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 27.3 | 0 |
0 | 0 | 0 | 0 | 0 | 27.4 |
Shear Modulus GV42 GPa |
Bulk Modulus KV69 GPa |
Shear Modulus GR40 GPa |
Bulk Modulus KR69 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH69 GPa |
Elastic Anisotropy0.26 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.4785 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.5344 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.4693 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.5411 | 0.000 | 3 |
SrCa2In2Ge (mp-619206) | 0.6068 | 0.106 | 4 |
PrSi (mp-9968) | 0.0893 | 0.000 | 2 |
NdSi (mp-9967) | 0.1231 | 0.000 | 2 |
SmSi (mp-1025489) | 0.2026 | 0.000 | 2 |
CeSi (mp-21115) | 0.1130 | 0.000 | 2 |
EuSi (mp-21279) | 0.1229 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Si |
Final Energy/Atom-5.9191 eV |
Corrected Energy-47.3524 eV
-47.3524 eV = -47.3524 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)