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-0.438 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density3.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP3N5 |
Band Gap2.647 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 MauguinImm2 [44] |
HallI 2 2 |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.085 | 247.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.168 | 141.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.197 | 271.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 1 0> | 0.221 | 135.9 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.252 | 247.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 0.289 | 171.6 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.304 | 247.9 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.502 | 171.6 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.651 | 212.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.797 | 224.3 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.839 | 165.3 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 0.888 | 179.4 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 0.917 | 206.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 0.954 | 135.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.970 | 224.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 1.001 | 70.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 1.014 | 293.1 |
WSe2 (mp-1821) | <1 0 1> | <1 1 1> | 1.059 | 206.9 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 1.074 | 224.3 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 1.090 | 206.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 1.193 | 283.3 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 1> | 1.220 | 206.9 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 1.221 | 318.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 1.262 | 275.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 1.282 | 153.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 1.292 | 118.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 1.332 | 70.8 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 1.401 | 247.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 1.413 | 299.0 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 1.516 | 224.3 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 1.549 | 318.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 1.558 | 236.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 1.634 | 271.5 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 1.668 | 271.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 1.692 | 153.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 1.726 | 200.7 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 1.745 | 212.5 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 1.755 | 330.5 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 1.803 | 212.5 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 1.809 | 217.8 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 1.889 | 94.4 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 1.892 | 141.7 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 1.897 | 171.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 1.931 | 67.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 1.933 | 175.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 1.973 | 283.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 2.013 | 239.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 2.057 | 247.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 1> | 2.122 | 299.0 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 2.264 | 217.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
168 | 32 | 27 | 0 | 0 | 0 |
32 | 270 | 12 | 0 | 0 | 0 |
27 | 12 | 805 | 0 | 0 | 0 |
0 | 0 | 0 | 95 | 0 | 0 |
0 | 0 | 0 | 0 | 110 | 0 |
0 | 0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.1 | -0.7 | -0.2 | 0 | 0 | 0 |
-0.7 | 3.8 | 0 | 0 | 0 | 0 |
-0.2 | 0 | 1.2 | 0 | 0 | 0 |
0 | 0 | 0 | 10.5 | 0 | 0 |
0 | 0 | 0 | 0 | 9.1 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Shear Modulus GV131 GPa |
Bulk Modulus KV154 GPa |
Shear Modulus GR95 GPa |
Bulk Modulus KR108 GPa |
Shear Modulus GVRH113 GPa |
Bulk Modulus KVRH131 GPa |
Elastic Anisotropy2.33 |
Poisson's Ratio0.17 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.35342 | -0.47033 | -0.55351 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.59859 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.12089 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.80777 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.66 | 0.00 | 0.00 |
0.00 | 5.14 | 0.00 |
0.00 | 0.00 | 5.66 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.14 | 0.00 | 0.00 |
0.00 | 10.84 | 0.00 |
0.00 | 0.00 | 11.19 |
Polycrystalline dielectric constant
εpoly∞
5.15
|
Polycrystalline dielectric constant
εpoly
10.06
|
Refractive Index n2.27 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn2As2O7 (mp-779594) | 0.6782 | 0.000 | 3 |
Re3N5 (mp-1080194) | 0.7316 | 0.148 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P N |
Final Energy/Atom-7.4387 eV |
Corrected Energy-59.5099 eV
-59.5099 eV = -59.5099 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)