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-0.488 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. |
Density6.52 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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 | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 150.6 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 301.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 176.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 331.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 280.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 301.2 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 271.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 271.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 331.3 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 280.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 271.1 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 271.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 210.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 93.3 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 167.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 271.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 241.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 210.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 150.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 241.0 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 301.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 301.2 |
Al (mp-134) | <1 1 0> | <1 0 1> | 93.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 301.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 120.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 331.3 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 331.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 241.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 93.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 271.1 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 210.8 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 251.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 241.0 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 241.0 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 210.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 271.1 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 150.6 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 150.6 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 301.2 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 271.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 210.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 210.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 241.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 210.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 331.3 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 301.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 331.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
82 | 26 | 21 | 0 | 7 | 0 |
26 | 84 | 23 | 0 | 5 | 0 |
21 | 23 | 62 | 0 | 5 | 0 |
0 | 0 | 0 | 19 | 0 | 2 |
7 | 5 | 5 | 0 | 16 | 0 |
0 | 0 | 0 | 2 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.5 | -3.3 | -3.3 | 0 | -4.1 | 0 |
-3.3 | 14.3 | -4.1 | 0 | -1.6 | 0 |
-3.3 | -4.1 | 19.1 | 0 | -3.2 | 0 |
0 | 0 | 0 | 52 | 0 | -4.2 |
-4.1 | -1.6 | -3.2 | 0 | 64.9 | 0 |
0 | 0 | 0 | -4.2 | 0 | 49.7 |
Shear Modulus GV22 GPa |
Bulk Modulus KV41 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR38 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH39 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.27 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Cu_pv Te |
Final Energy/Atom-4.8511 eV |
Corrected Energy-60.7446 eV
Uncorrected energy = -58.2126 eV
Composition-based energy adjustment (-0.422 eV/atom x 6.0 atoms) = -2.5320 eV
Corrected energy = -60.7446 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)