Final Magnetic Moment0.014 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.383 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuO + As2O3 |
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 MauguinP42/mbc [135] |
Hall-P 4c 2ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.000 | 79.0 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.000 | 158.0 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 0> | 0.003 | 250.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.003 | 316.1 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.004 | 316.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.005 | 280.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.006 | 158.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.008 | 316.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.008 | 316.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 0.009 | 280.8 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.011 | 212.7 |
TiO2 (mp-390) | <1 0 1> | <1 0 1> | 0.011 | 280.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.011 | 158.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.013 | 79.0 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.014 | 280.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.014 | 70.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.015 | 158.0 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.018 | 316.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.018 | 316.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 0.019 | 93.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.021 | 280.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.021 | 237.1 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 0.022 | 280.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 0.022 | 93.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | 0.024 | 212.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 0.025 | 280.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.026 | 79.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 0.026 | 280.8 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.027 | 158.0 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.031 | 237.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.033 | 79.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.033 | 212.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 0.034 | 250.7 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.039 | 316.1 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 1> | 0.039 | 280.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.039 | 79.0 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 0.042 | 280.8 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.043 | 250.7 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 0.046 | 250.7 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.046 | 158.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.049 | 150.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.051 | 316.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 0.053 | 280.8 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 0.053 | 280.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.055 | 300.9 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 0.060 | 187.2 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.061 | 150.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.063 | 150.4 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.063 | 250.7 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 0.064 | 280.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
128 | 9 | 9 | 0 | 0 | 0 |
9 | 18 | 12 | 0 | 0 | 0 |
9 | 12 | 18 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.2 | -2.5 | -2.5 | 0 | 0 | 0 |
-2.5 | 100.2 | -65 | 0 | 0 | 0 |
-2.5 | -65 | 100.2 | 0 | 0 | 0 |
0 | 0 | 0 | 79.9 | 0 | 0 |
0 | 0 | 0 | 0 | 111.5 | 0 |
0 | 0 | 0 | 0 | 0 | 111.5 |
Shear Modulus GV15 GPa |
Bulk Modulus KV25 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR15 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH20 GPa |
Elastic Anisotropy5.81 |
Poisson's Ratio0.26 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv As O |
Final Energy/Atom-5.7259 eV |
Corrected Energy-171.5628 eV
-171.5628 eV = -160.3261 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
|
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)