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-0.242 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. |
Density2.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.968 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 134.1 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 183.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 1> | 163.6 |
C (mp-48) | <1 0 0> | <0 1 0> | 250.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 183.4 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 105.4 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 183.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 183.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 105.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 210.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 134.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 134.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 250.2 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 170.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 170.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 210.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 125.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 210.8 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 134.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 170.6 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 134.1 |
LaF3 (mp-905) | <1 1 0> | <1 1 0> | 183.4 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 210.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 163.6 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 134.1 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 170.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 210.8 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 163.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 134.1 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 183.4 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 183.4 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 134.1 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 1> | 170.6 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 210.8 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 105.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 170.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 105.4 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 125.1 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 1> | 163.6 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 105.4 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 210.8 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 105.4 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 170.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 210.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 250.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
20 | 10 | 8 | 0 | 0 | 0 |
10 | 20 | 9 | 0 | 0 | 0 |
8 | 9 | 30 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | 0 |
0 | 0 | 0 | 0 | 0 | 6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
67.9 | -28.9 | -9 | 0 | 0 | 0 |
-28.9 | 70.9 | -13.2 | 0 | 0 | 0 |
-9 | -13.2 | 39 | 0 | 0 | 0 |
0 | 0 | 0 | 189.9 | 0 | 0 |
0 | 0 | 0 | 0 | 162 | 0 |
0 | 0 | 0 | 0 | 0 | 168.1 |
Shear Modulus GV6 GPa |
Bulk Modulus KV14 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR13 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH13 GPa |
Elastic Anisotropy0.30 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3BiO3 (mp-778604) | 0.7373 | 0.090 | 3 |
Mg(BiO2)2 (mvc-5754) | 0.7266 | 0.207 | 3 |
Al4(BiS4)3 (mvc-12907) | 0.7255 | 0.190 | 3 |
Sb2S2O (mp-28711) | 0.6627 | 0.001 | 3 |
CuAsPbS3 (mp-628643) | 0.6160 | 0.000 | 4 |
CuSbPbS3 (mp-649774) | 0.7420 | 0.003 | 4 |
Bi2O3 (mp-23262) | 0.6812 | 0.000 | 2 |
K3As11 (mp-541000) | 0.6066 | 0.000 | 2 |
K3P11 (mp-1568) | 0.6729 | 0.000 | 2 |
Li3P7 (mp-28336) | 0.6849 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv P |
Final Energy/Atom-4.7761 eV |
Corrected Energy-267.4597 eV
-267.4597 eV = -267.4597 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)