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-0.419 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. |
Density1.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.664 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.005 | 167.3 |
Ga2O3 (mp-886) | <1 1 -1> | <1 1 -1> | 0.005 | 241.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.007 | 95.3 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 -1> | 0.007 | 241.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.008 | 133.5 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.008 | 159.2 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.010 | 202.0 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 0.012 | 298.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 0.013 | 86.6 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.015 | 57.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 1> | 0.015 | 231.8 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 1> | 0.016 | 316.6 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.017 | 86.6 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 0.017 | 135.4 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.021 | 152.5 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 1> | 0.022 | 198.7 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.023 | 50.2 |
WS2 (mp-224) | <0 0 1> | <1 0 -1> | 0.023 | 106.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 0.023 | 106.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.024 | 66.9 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.024 | 152.5 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.024 | 209.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.026 | 95.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 0.026 | 216.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 0.026 | 135.4 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.028 | 217.5 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.029 | 133.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 0.029 | 165.6 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 0.031 | 106.6 |
MoS2 (mp-1434) | <1 0 1> | <1 0 -1> | 0.034 | 277.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 1> | 0.034 | 132.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.034 | 133.9 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.035 | 144.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.036 | 133.9 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 0.037 | 171.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.037 | 144.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.038 | 19.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.038 | 19.1 |
MgF2 (mp-1249) | <1 0 1> | <0 1 1> | 0.038 | 132.5 |
Cu (mp-30) | <1 1 0> | <1 0 -1> | 0.039 | 149.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 0.040 | 202.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 0.040 | 115.4 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 0.041 | 144.3 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.042 | 76.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.042 | 200.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 0.043 | 85.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.043 | 83.7 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 0.043 | 259.7 |
WSe2 (mp-1821) | <1 0 1> | <1 0 1> | 0.045 | 202.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.046 | 57.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
66 | 19 | 31 | 0 | 6 | 0 |
19 | 52 | 16 | 0 | 2 | 0 |
31 | 16 | 105 | 0 | 39 | 0 |
0 | 0 | 0 | 7 | 0 | -6 |
6 | 2 | 39 | 0 | 27 | 0 |
0 | 0 | 0 | -6 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.8 | -5.1 | -8.1 | 0 | 7.7 | 0 |
-5.1 | 21.9 | -3.3 | 0 | 3.8 | 0 |
-8.1 | -3.3 | 25 | 0 | -33.5 | 0 |
0 | 0 | 0 | 222.3 | 0 | 90 |
7.7 | 3.8 | -33.5 | 0 | 82.1 | 0 |
0 | 0 | 0 | 90 | 0 | 107.6 |
Shear Modulus GV20 GPa |
Bulk Modulus KV40 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR30 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH35 GPa |
Elastic Anisotropy5.83 |
Poisson's Ratio0.31 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.54 | 0.00 | 0.75 |
0.00 | 2.11 | -0.00 |
0.75 | -0.00 | 3.63 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.64 | 0.00 | 1.83 |
0.00 | 8.96 | -0.00 |
1.83 | -0.00 | 13.41 |
Polycrystalline dielectric constant
εpoly∞
2.76
|
Polycrystalline dielectric constant
εpoly
10.00
|
Refractive Index n1.66 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnCN2 (mp-12335) | 0.3202 | 0.064 | 3 |
LiHF2 (mp-24199) | 0.3176 | 0.000 | 3 |
FeCN2 (mp-567933) | 0.3246 | 0.208 | 3 |
CoCN2 (mp-567767) | 0.3373 | 0.194 | 3 |
MgCN2 (mp-9166) | 0.3290 | 0.000 | 3 |
NaCNO (mp-546500) | 0.2603 | 0.000 | 4 |
NaAg(CN)2 (mp-568422) | 0.4895 | 0.217 | 4 |
KAg(CN)2 (mp-582994) | 0.6244 | 0.191 | 4 |
KAu(CN)2 (mp-672348) | 0.6610 | 0.117 | 4 |
Ba2UCuO6 (mp-22272) | 0.7362 | 0.349 | 4 |
NaN3 (mp-22003) | 0.2633 | 0.000 | 2 |
NaN3 (mp-570538) | 0.1250 | 0.000 | 2 |
NaN3 (mp-1066400) | 0.3058 | 0.002 | 2 |
NaN3 (mp-1064952) | 0.2050 | 0.001 | 2 |
Sr2LiCBr3N2 (mp-569782) | 0.7003 | 0.000 | 5 |
LiEu2CBr3N2 (mp-568863) | 0.7160 | 0.000 | 5 |
K2NaAg3(CN)6 (mp-6855) | 0.6387 | 0.207 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv N |
Final Energy/Atom-6.8610 eV |
Corrected Energy-27.4440 eV
-27.4440 eV = -27.4440 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)