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-0.151 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. |
Density7.98 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 MauguinFddd [70] |
HallF 2 2 1d |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.004 | 170.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.006 | 113.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.007 | 113.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.019 | 341.5 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.032 | 227.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.041 | 113.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.042 | 113.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.046 | 56.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 0.051 | 124.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.059 | 227.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.062 | 113.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.094 | 56.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.095 | 56.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 0.104 | 248.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.107 | 341.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.108 | 56.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 0.130 | 221.2 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.132 | 227.7 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.132 | 284.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.132 | 56.9 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.148 | 227.7 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 0.162 | 124.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.187 | 56.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.187 | 227.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.192 | 113.8 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.211 | 113.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.245 | 284.6 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 0.255 | 248.7 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 0.255 | 170.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.258 | 284.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.259 | 227.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.274 | 113.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 0.330 | 221.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.331 | 227.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.341 | 192.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.355 | 284.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 1> | 0.366 | 124.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.395 | 284.6 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 0.401 | 221.2 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.404 | 227.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.405 | 170.8 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.409 | 56.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.421 | 113.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.424 | 170.8 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.440 | 170.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.452 | 341.5 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.475 | 56.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.494 | 170.8 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.503 | 170.8 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.516 | 227.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
171 | 60 | 70 | 0 | 0 | 0 |
60 | 176 | 49 | 0 | 0 | 0 |
70 | 49 | 161 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 53 | 0 |
0 | 0 | 0 | 0 | 0 | 35 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.6 | -1.8 | -2.7 | 0 | 0 | 0 |
-1.8 | 6.7 | -1.3 | 0 | 0 | 0 |
-2.7 | -1.3 | 7.8 | 0 | 0 | 0 |
0 | 0 | 0 | 19.9 | 0 | 0 |
0 | 0 | 0 | 0 | 18.7 | 0 |
0 | 0 | 0 | 0 | 0 | 28.3 |
Shear Modulus GV50 GPa |
Bulk Modulus KV96 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR96 GPa |
Shear Modulus GVRH49 GPa |
Bulk Modulus KVRH96 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiSnSb (mp-7126) | 0.2895 | 0.000 | 3 |
Nb4CoP (mp-21447) | 0.3352 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.4154 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.3570 | 0.055 | 3 |
Nb4FeSi (mp-22312) | 0.4256 | 0.048 | 3 |
CrSn2 (mp-609) | 0.1622 | 0.137 | 2 |
VSn2 (mp-20887) | 0.1510 | 0.000 | 2 |
Cr2B (mp-569424) | 0.1462 | 0.000 | 2 |
TaSn2 (mp-567982) | 0.0918 | 0.000 | 2 |
Mg2Cu (mp-2481) | 0.1825 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Sn_d |
Final Energy/Atom-6.1793 eV |
Corrected Energy-74.1511 eV
-74.1511 eV = -74.1511 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)