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-0.723 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 107.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 308.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 139.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 298.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 229.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 85.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 213.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 209.6 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 128.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 321.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 328.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 229.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 229.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 128.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 298.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 262.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 98.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 256.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 192.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 65.7 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 128.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 295.5 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 276.4 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 69.9 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 215.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 262.7 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 229.9 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 229.9 |
BN (mp-984) | <1 0 0> | <1 1 1> | 77.2 |
BN (mp-984) | <1 0 1> | <0 1 1> | 161.6 |
BN (mp-984) | <1 1 0> | <0 1 0> | 128.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 269.3 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 276.4 |
Al (mp-134) | <1 1 0> | <0 1 1> | 215.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 197.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 53.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 42.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 257.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 164.2 |
TeO2 (mp-2125) | <1 1 1> | <1 1 0> | 209.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 256.2 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 161.6 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 209.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 328.4 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 213.5 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 221.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 164.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 229.9 |
C (mp-66) | <1 1 1> | <0 1 1> | 269.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 139.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
47 | 21 | 26 | 0 | 0 | 0 |
21 | 46 | 29 | 0 | 0 | 0 |
26 | 29 | 47 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 15 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
30.7 | -5.5 | -13.5 | 0 | 0 | 0 |
-5.5 | 37.2 | -20.3 | 0 | 0 | 0 |
-13.5 | -20.3 | 41.6 | 0 | 0 | 0 |
0 | 0 | 0 | 54.1 | 0 | 0 |
0 | 0 | 0 | 0 | 66.8 | 0 |
0 | 0 | 0 | 0 | 0 | 71.6 |
Shear Modulus GV14 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR32 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH32 GPa |
Elastic Anisotropy0.39 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.7218 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.6901 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.7161 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.6699 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.2155 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.6218 | 0.106 | 4 |
TmNi (mp-11525) | 0.1554 | 0.000 | 2 |
SrAu (mp-30420) | 0.1231 | 0.000 | 2 |
HoNi (mp-11871) | 0.1597 | 0.000 | 2 |
DyNi (mp-2738) | 0.1561 | 0.000 | 2 |
YCu (mp-1080443) | 0.1342 | 0.000 | 2 |
Si (mp-1001113) | 0.6724 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Au |
Final Energy/Atom-3.3191 eV |
Corrected Energy-26.5531 eV
-26.5531 eV = -26.5531 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)