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 OrderingUnknown |
Formation Energy / Atom-0.148 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. |
Density2.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.017 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 MauguinCmce [64] |
Hall-C 2bc 2 |
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] |
---|---|---|---|---|
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.012 | 244.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.030 | 244.6 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 0> | 0.052 | 141.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 0.106 | 250.5 |
LaF3 (mp-905) | <1 1 0> | <0 1 0> | 0.118 | 282.6 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 0.138 | 125.3 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.148 | 244.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 0.150 | 125.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 0.156 | 141.3 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 0.157 | 125.3 |
Si (mp-149) | <1 1 0> | <0 1 1> | 0.158 | 125.3 |
Al (mp-134) | <1 1 0> | <0 1 1> | 0.158 | 250.5 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.160 | 244.6 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 0.173 | 250.5 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.185 | 263.4 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 0.189 | 125.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.234 | 244.6 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.235 | 244.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.244 | 244.6 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.266 | 244.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.307 | 244.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.313 | 244.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.329 | 244.6 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.331 | 81.5 |
LiAlO2 (mp-3427) | <1 1 1> | <1 1 0> | 0.345 | 107.9 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 0.361 | 282.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.362 | 103.4 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 0.391 | 125.3 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 1> | 0.419 | 125.3 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.424 | 103.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.437 | 244.6 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 0.444 | 211.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.454 | 244.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 1> | 0.471 | 250.5 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 0.519 | 107.9 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 0.521 | 215.8 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 0.527 | 125.3 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.534 | 244.6 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.537 | 163.1 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.558 | 163.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 0.559 | 282.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.568 | 206.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.572 | 244.6 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.580 | 163.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.602 | 103.4 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 0.635 | 215.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.648 | 244.6 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.651 | 244.6 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 0.657 | 250.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 0.664 | 250.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
565 | 76 | 29 | 0 | 0 | 0 |
76 | 574 | 27 | 0 | 0 | 0 |
29 | 27 | 202 | 0 | 0 | 0 |
0 | 0 | 0 | 33 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 224 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.8 | -0.2 | -0.2 | 0 | 0 | 0 |
-0.2 | 1.8 | -0.2 | 0 | 0 | 0 |
-0.2 | -0.2 | 5 | 0 | 0 | 0 |
0 | 0 | 0 | 30.3 | 0 | 0 |
0 | 0 | 0 | 0 | 26.2 | 0 |
0 | 0 | 0 | 0 | 0 | 4.5 |
Shear Modulus GV139 GPa |
Bulk Modulus KV179 GPa |
Shear Modulus GR68 GPa |
Bulk Modulus KR137 GPa |
Shear Modulus GVRH104 GPa |
Bulk Modulus KVRH158 GPa |
Elastic Anisotropy5.53 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbB2C (mp-866809) | 0.7382 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: B C Mg_pv |
Final Energy/Atom-6.8285 eV |
Corrected Energy-273.1412 eV
-273.1412 eV = -273.1412 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)