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-2.240 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. |
Density3.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.258 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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.000 | 258.1 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 0.007 | 195.9 |
PbS (mp-21276) | <1 1 1> | <1 0 1> | 0.008 | 249.1 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.016 | 133.1 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.017 | 122.8 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.021 | 332.8 |
Cu (mp-30) | <1 0 0> | <0 1 1> | 0.023 | 195.9 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.027 | 258.1 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 0.030 | 179.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 0.032 | 244.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 0.032 | 146.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.033 | 259.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.043 | 259.5 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 0.047 | 333.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 0.049 | 107.8 |
MgF2 (mp-1249) | <1 0 0> | <0 1 1> | 0.050 | 146.9 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.050 | 333.7 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 0.053 | 146.9 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.058 | 133.1 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 0.059 | 215.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 0.062 | 309.7 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.064 | 296.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.066 | 199.3 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.071 | 166.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.073 | 111.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 0.078 | 195.9 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.079 | 259.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.082 | 166.4 |
C (mp-48) | <0 0 1> | <0 1 1> | 0.087 | 146.9 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.088 | 111.2 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 1> | 0.090 | 249.1 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 0.090 | 146.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 0.099 | 215.5 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.105 | 111.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.109 | 266.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.110 | 133.1 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.112 | 232.9 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 0.113 | 107.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.113 | 298.9 |
C (mp-66) | <1 0 0> | <0 1 1> | 0.114 | 195.9 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.119 | 222.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.119 | 222.5 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.120 | 111.2 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.121 | 199.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.124 | 166.4 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 1> | 0.124 | 195.9 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.131 | 296.6 |
Au (mp-81) | <1 1 0> | <1 0 1> | 0.131 | 49.8 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 0.133 | 293.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 0.134 | 287.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
123 | 18 | 16 | 0 | 0 | 0 |
18 | 80 | 28 | 0 | 0 | 0 |
16 | 28 | 96 | 0 | 0 | 0 |
0 | 0 | 0 | 22 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.5 | -1.6 | -1 | 0 | 0 | 0 |
-1.6 | 14.2 | -3.8 | 0 | 0 | 0 |
-1 | -3.8 | 11.7 | 0 | 0 | 0 |
0 | 0 | 0 | 46.2 | 0 | 0 |
0 | 0 | 0 | 0 | 60.8 | 0 |
0 | 0 | 0 | 0 | 0 | 112.3 |
Shear Modulus GV25 GPa |
Bulk Modulus KV47 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR46 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH47 GPa |
Elastic Anisotropy1.91 |
Poisson's Ratio0.30 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.93 | 0.00 | 0.00 |
0.00 | 2.76 | 0.00 |
0.00 | 0.00 | 2.87 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.58 | 0.00 | 0.00 |
0.00 | 7.59 | 0.00 |
0.00 | 0.00 | 8.69 |
Polycrystalline dielectric constant
εpoly∞
2.85
|
Polycrystalline dielectric constant
εpoly
8.29
|
Refractive Index n1.69 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Na_pv B O |
Final Energy/Atom-5.5174 eV |
Corrected Energy-81.4575 eV
-81.4575 eV = -77.2437 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)
|
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)