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-0.052 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. |
Density1.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.164 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 |
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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 251.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 251.9 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 170.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 251.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 172.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 148.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 170.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 251.9 |
Al (mp-134) | <1 1 1> | <1 0 0> | 172.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 148.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 251.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 251.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 251.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 167.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 167.9 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 251.9 |
Au (mp-81) | <1 1 0> | <0 1 0> | 148.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 84.0 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 172.0 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 172.0 |
CaCO3 (mp-3953) | <1 1 0> | <0 1 0> | 148.3 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 191.4 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 251.9 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 251.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 251.9 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 148.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 251.9 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 167.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 84.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 172.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 172.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 167.9 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 251.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
4 | 1 | 1 | 0 | 0 | 0 |
1 | 3 | 1 | 0 | 0 | 0 |
1 | 1 | 3 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
280.5 | -99.7 | -54.7 | 0 | 0 | 0 |
-99.7 | 362.7 | -89.6 | 0 | 0 | 0 |
-54.7 | -89.6 | 417.8 | 0 | 0 | 0 |
0 | 0 | 0 | 4621.6 | 0 | 0 |
0 | 0 | 0 | 0 | 3804 | 0 |
0 | 0 | 0 | 0 | 0 | 1789.9 |
Shear Modulus GV1 GPa |
Bulk Modulus KV2 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH1 GPa |
Bulk Modulus KVRH2 GPa |
Elastic Anisotropy3.24 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
P(H3C)3 (mp-762352) | 0.7090 | 0.049 | 3 |
BrO2F (mp-36262) | 0.6990 | 0.000 | 3 |
CsClO3 (mp-760386) | 0.7154 | 0.037 | 3 |
SOF2 (mp-28257) | 0.5190 | 0.000 | 3 |
RbSeO3 (mp-1078830) | 0.7118 | 0.184 | 3 |
PH2NF2 (mp-752833) | 0.7226 | 0.090 | 4 |
CsSO2F (mp-6368) | 0.7451 | 0.000 | 4 |
H9PbC3I (mp-760193) | 0.6202 | 0.207 | 4 |
SbH6C2I (mp-582587) | 0.6847 | 0.108 | 4 |
PCl3 (mp-23230) | 0.6042 | 0.000 | 2 |
PBr3 (mp-27257) | 0.5545 | 0.000 | 2 |
H3N (mp-29145) | 0.4919 | 0.000 | 2 |
H3N (mp-779689) | 0.5322 | 0.022 | 2 |
H3N (mp-643432) | 0.3976 | 0.017 | 2 |
Na3SbH30S3N10 (mp-782105) | 0.6409 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: N Cl |
Final Energy/Atom-2.9807 eV |
Corrected Energy-143.0753 eV
-143.0753 eV = -143.0753 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)