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-0.106 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. |
Density8.52 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.003 | 227.8 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.008 | 269.9 |
C (mp-66) | <1 1 1> | <0 1 0> | 0.009 | 269.9 |
ZnTe (mp-2176) | <1 1 1> | <0 1 0> | 0.009 | 269.9 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 0.010 | 269.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.010 | 227.8 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 0.011 | 269.9 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 0.016 | 215.9 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.017 | 66.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.018 | 110.9 |
BN (mp-984) | <1 1 1> | <0 1 0> | 0.022 | 269.9 |
CdSe (mp-2691) | <1 1 1> | <0 1 0> | 0.023 | 269.9 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 1> | 0.028 | 175.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.029 | 66.5 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 0.029 | 161.9 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 1> | 0.030 | 175.1 |
GaSb (mp-1156) | <1 1 1> | <0 1 0> | 0.031 | 269.9 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 0.032 | 161.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 0.034 | 269.9 |
WS2 (mp-224) | <1 0 1> | <1 1 1> | 0.039 | 227.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 0.042 | 291.8 |
PbSe (mp-2201) | <1 1 1> | <0 1 0> | 0.045 | 269.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.047 | 243.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.052 | 227.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 0.052 | 269.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 0.059 | 269.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.063 | 310.4 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 0.063 | 291.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.077 | 269.9 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.079 | 354.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.093 | 288.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.097 | 155.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.098 | 288.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 0.102 | 215.9 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.106 | 243.9 |
ZnO (mp-2133) | <1 0 0> | <0 1 1> | 0.109 | 175.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.110 | 243.9 |
Fe2O3 (mp-24972) | <1 0 0> | <0 1 0> | 0.111 | 215.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.111 | 243.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.114 | 177.4 |
SrTiO3 (mp-4651) | <1 1 1> | <0 1 0> | 0.115 | 269.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 0.117 | 215.9 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 0> | 0.120 | 269.9 |
C (mp-48) | <1 0 0> | <0 1 0> | 0.137 | 269.9 |
WSe2 (mp-1821) | <1 1 0> | <0 1 0> | 0.147 | 269.9 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.147 | 199.5 |
Cu (mp-30) | <1 1 1> | <0 1 0> | 0.152 | 269.9 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 0.155 | 291.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.159 | 227.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 0.167 | 291.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
143 | 1 | 37 | 0 | 0 | 0 |
1 | 3 | 3 | 0 | 0 | 0 |
37 | 3 | 102 | 0 | 0 | 0 |
0 | 0 | 0 | 2 | 0 | 0 |
0 | 0 | 0 | 0 | 46 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.8 | -0.8 | -2.8 | 0 | 0 | 0 |
-0.8 | 328.3 | -8.3 | 0 | 0 | 0 |
-2.8 | -8.3 | 11 | 0 | 0 | 0 |
0 | 0 | 0 | 473.8 | 0 | 0 |
0 | 0 | 0 | 0 | 21.9 | 0 |
0 | 0 | 0 | 0 | 0 | 686.8 |
Shear Modulus GV24 GPa |
Bulk Modulus KV37 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR3 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH20 GPa |
Elastic Anisotropy45.09 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbTe4Ir (mp-505164) | 0.6381 | 0.000 | 3 |
TaTe4Ir (mp-17287) | 0.6122 | 0.000 | 3 |
Sb2MoSe (mp-29912) | 0.7096 | 0.000 | 3 |
LaNdI4 (mp-569670) | 0.6407 | 0.105 | 3 |
LaSmI4 (mp-570477) | 0.6110 | 0.113 | 3 |
Te2Mo (mp-7459) | 0.1264 | 0.015 | 2 |
ZrI2 (mp-570506) | 0.3049 | 0.000 | 2 |
ZrI2 (mp-571279) | 0.3183 | 0.000 | 2 |
NbTe4 (mp-20196) | 0.5580 | 0.015 | 2 |
TaTe4 (mp-22817) | 0.5480 | 0.014 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te W_pv |
Final Energy/Atom-6.5208 eV |
Corrected Energy-81.6254 eV
Uncorrected energy = -78.2494 eV
Composition-based energy adjustment (-0.422 eV/atom x 8.0 atoms) = -3.3760 eV
Corrected energy = -81.6254 eV
|
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)