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-2.237 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. |
Density2.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.440 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 MauguinFdd2 [43] |
HallF 2 2d |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 137.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 114.4 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 152.8 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 215.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 107.6 |
Te2W (mp-22693) | <1 1 0> | <0 1 1> | 107.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 227.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 227.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 227.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 151.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 107.6 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 157.1 |
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 229.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 228.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 114.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 75.8 |
C (mp-66) | <1 1 0> | <0 1 1> | 107.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 228.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 151.6 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 114.4 |
LaF3 (mp-905) | <1 0 0> | <0 1 1> | 107.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 303.1 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 229.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 303.1 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 228.8 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 303.1 |
Au (mp-81) | <1 0 0> | <1 1 1> | 157.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 227.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 227.4 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 227.4 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 114.4 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 229.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 303.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 114.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 114.4 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 157.1 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 137.6 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 303.1 |
Fe2O3 (mp-24972) | <1 0 0> | <0 1 1> | 215.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
36 | 22 | 14 | 0 | 0 | 0 |
22 | 34 | 13 | 0 | 0 | 0 |
14 | 13 | 49 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
46.1 | -26.6 | -6.6 | 0 | 0 | 0 |
-26.6 | 47.9 | -4.9 | 0 | 0 | 0 |
-6.6 | -4.9 | 23.7 | 0 | 0 | 0 |
0 | 0 | 0 | 81.9 | 0 | 0 |
0 | 0 | 0 | 0 | 80.5 | 0 |
0 | 0 | 0 | 0 | 0 | 25.1 |
Shear Modulus GV18 GPa |
Bulk Modulus KV24 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR24 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH24 GPa |
Elastic Anisotropy1.95 |
Poisson's Ratio0.24 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.01498 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.04071 | 0.00000 | 0.00000 |
-0.07005 | -0.11180 | 0.10514 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.16870 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.34 | 0.00 | 0.00 |
0.00 | 2.31 | 0.00 |
0.00 | 0.00 | 2.19 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.82 | 0.00 | 0.00 |
0.00 | 8.57 | 0.00 |
0.00 | 0.00 | 5.34 |
Polycrystalline dielectric constant
εpoly∞
2.28
|
Polycrystalline dielectric constant
εpoly
7.24
|
Refractive Index n1.51 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv P H O |
Final Energy/Atom-5.9857 eV |
Corrected Energy-101.2671 eV
Uncorrected energy = -95.7711 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -101.2671 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)