Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.874 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. |
Density6.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.753 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 MauguinPbam [55] |
Hall-P 2 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
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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] |
---|---|---|---|---|
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.002 | 128.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.005 | 314.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.005 | 134.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.006 | 134.7 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.010 | 224.4 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.011 | 224.4 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 0.012 | 261.6 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 0.012 | 314.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.014 | 128.4 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.016 | 128.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 0.017 | 95.1 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.022 | 314.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.028 | 237.9 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.035 | 156.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.036 | 319.6 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.036 | 128.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.037 | 190.3 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 0.037 | 89.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.039 | 224.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 0.041 | 190.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 0.046 | 274.9 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.055 | 314.2 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 1 0> | 0.058 | 95.1 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 0.058 | 142.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.060 | 314.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 0.062 | 79.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 0.065 | 47.6 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 0.065 | 333.0 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.066 | 128.4 |
BN (mp-984) | <1 0 0> | <1 0 1> | 0.068 | 78.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.068 | 134.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.071 | 128.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 0.072 | 95.1 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.077 | 159.8 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 0.079 | 274.9 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 0.084 | 285.4 |
C (mp-48) | <1 1 1> | <0 1 0> | 0.090 | 237.9 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 0.095 | 327.0 |
Al (mp-134) | <1 0 0> | <0 1 1> | 0.098 | 65.4 |
TiO2 (mp-390) | <0 0 1> | <0 1 1> | 0.101 | 130.8 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 0.105 | 285.4 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 0.106 | 47.6 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 0> | 0.107 | 159.8 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.110 | 256.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.114 | 269.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 0.116 | 65.4 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.117 | 256.7 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 0.120 | 156.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.120 | 134.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 0.125 | 142.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
167 | 77 | 51 | 0 | 0 | 0 |
77 | 189 | 62 | 0 | 0 | 0 |
51 | 62 | 230 | 0 | 0 | 0 |
0 | 0 | 0 | 78 | 0 | 0 |
0 | 0 | 0 | 0 | 56 | 0 |
0 | 0 | 0 | 0 | 0 | 93 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.6 | -2.8 | -0.9 | 0 | 0 | 0 |
-2.8 | 6.9 | -1.2 | 0 | 0 | 0 |
-0.9 | -1.2 | 4.9 | 0 | 0 | 0 |
0 | 0 | 0 | 12.8 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 10.7 |
Shear Modulus GV72 GPa |
Bulk Modulus KV107 GPa |
Shear Modulus GR68 GPa |
Bulk Modulus KR106 GPa |
Shear Modulus GVRH70 GPa |
Bulk Modulus KVRH107 GPa |
Elastic Anisotropy0.31 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ga2Fe2Bi2O9 (mp-649039) | 0.1858 | 0.210 | 4 |
Li2Nb(PO4)2 (mp-760377) | 0.5792 | 0.100 | 4 |
Li2V(PO4)2 (mp-763559) | 0.5917 | 0.056 | 4 |
Li2Cr(PO4)2 (mp-764976) | 0.5803 | 0.058 | 4 |
Li2Mn4O3F8 (mp-765991) | 0.6039 | 0.069 | 4 |
Al4Bi2O9 (mvc-16101) | 0.0011 | 0.000 | 3 |
Eu2Al4O9 (mp-771815) | 0.3821 | 0.091 | 3 |
Fe4Bi2O9 (mp-540741) | 0.2166 | 0.026 | 3 |
Ga4Bi2O9 (mp-23519) | 0.1388 | 0.000 | 3 |
La2Ga4O9 (mp-771697) | 0.3746 | 0.088 | 3 |
CaCrNiP2O9 (mvc-8343) | 0.6213 | 0.003 | 5 |
CaFeNiP2O9 (mvc-8266) | 0.6220 | 0.029 | 5 |
CaNiMoP2O9 (mvc-8734) | 0.6296 | 0.019 | 5 |
CaVNiP2O9 (mp-25785) | 0.6224 | 0.000 | 5 |
Al9Fe2Si4HO24 (mp-744386) | 0.5290 | 0.058 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: O Al Bi |
Final Energy/Atom-6.9311 eV |
Corrected Energy-220.5750 eV
-220.5750 eV = -207.9338 eV (uncorrected energy) - 12.6412 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)