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-1.374 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. |
Density4.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.356 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 0.000 | 227.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.002 | 284.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 0.002 | 284.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.003 | 295.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.004 | 170.5 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.004 | 221.4 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 0.004 | 247.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.005 | 170.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.005 | 56.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.006 | 341.0 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.007 | 221.4 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 0.008 | 179.5 |
Cu (mp-30) | <1 1 1> | <0 1 0> | 0.009 | 179.5 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 0.010 | 279.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.010 | 284.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.011 | 295.2 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.011 | 221.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.012 | 170.5 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 1> | 0.012 | 247.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.012 | 284.2 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 0.015 | 279.5 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.015 | 284.2 |
Au (mp-81) | <1 1 0> | <0 1 1> | 0.016 | 247.6 |
C (mp-66) | <1 1 1> | <0 1 0> | 0.018 | 179.5 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.019 | 170.5 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 0.019 | 279.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.020 | 170.5 |
Al2O3 (mp-1143) | <1 1 1> | <1 0 0> | 0.020 | 221.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.020 | 221.4 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 0.021 | 279.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.021 | 179.5 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 1> | 0.022 | 247.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.023 | 295.2 |
BN (mp-984) | <1 0 1> | <1 0 1> | 0.024 | 279.5 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.024 | 170.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.025 | 170.5 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 0.025 | 221.4 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 0.026 | 247.6 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.027 | 221.4 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.028 | 285.1 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.030 | 341.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.030 | 170.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.031 | 341.0 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 0.031 | 179.5 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 0.032 | 179.5 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 0.032 | 179.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.033 | 295.2 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.034 | 295.2 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 0> | 0.035 | 179.5 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.036 | 170.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
4 | 4 | 0 | 0 | 0 | 0 |
4 | 32 | 1 | 0 | 0 | 0 |
0 | 1 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 2 | 0 |
0 | 0 | 0 | 0 | 0 | 6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
275.2 | -37.5 | 8 | 0 | 0 | 0 |
-37.5 | 36.9 | -8.7 | 0 | 0 | 0 |
8 | -8.7 | 166.7 | 0 | 0 | 0 |
0 | 0 | 0 | 233.4 | 0 | 0 |
0 | 0 | 0 | 0 | 528.7 | 0 |
0 | 0 | 0 | 0 | 0 | 167.2 |
Shear Modulus GV5 GPa |
Bulk Modulus KV6 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH4 GPa |
Elastic Anisotropy4.25 |
Poisson's Ratio0.14 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.00000 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.57 | 0.00 | 0.00 |
0.00 | 4.76 | 0.00 |
0.00 | 0.00 | 3.46 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.86 | 0.00 | 0.00 |
0.00 | 170.09 | 0.00 |
0.00 | 0.00 | 5.43 |
Polycrystalline dielectric constant
εpoly∞
3.93
|
Polycrystalline dielectric constant
εpoly
60.46
|
Refractive Index n1.98 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlInS2 (mp-632539) | 0.6034 | 0.366 | 3 |
TlSbF4 (mp-29286) | 0.6258 | 0.000 | 3 |
NaCu5C6 (mp-510328) | 0.5894 | 0.562 | 3 |
LaClO2 (mp-1078998) | 0.5925 | 0.410 | 3 |
K2Se2N (mp-1078456) | 0.6251 | 0.901 | 3 |
HPbClO (mp-643364) | 0.7000 | 0.000 | 4 |
RbSbBrF3 (mp-555234) | 0.7141 | 0.000 | 4 |
KXeO3F (mp-554762) | 0.6666 | 0.542 | 4 |
Te2MoCl4O (mp-565472) | 0.6629 | 0.063 | 4 |
CuHClO (mp-643743) | 0.7189 | 0.058 | 4 |
LaO3 (mp-684706) | 0.5762 | 0.497 | 2 |
KF3 (mp-867934) | 0.6293 | 0.000 | 2 |
OF3 (mp-974002) | 0.5660 | 0.202 | 2 |
Te3Cl2 (mp-27628) | 0.5775 | 0.013 | 2 |
SbI3 (mp-569224) | 0.6719 | 0.047 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi Cl |
Final Energy/Atom-3.2888 eV |
Corrected Energy-52.6214 eV
-52.6214 eV = -52.6214 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)