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-0.459 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density3.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToC + ScB2 |
Band Gap0.000 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 227.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 198.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 198.3 |
Ge (mp-32) | <1 0 0> | <0 1 1> | 198.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 246.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 277.6 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 1> | 277.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 198.3 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 36.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 273.5 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 91.2 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 277.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 356.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 1> | 277.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 237.1 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 105.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 145.9 |
Al (mp-134) | <1 0 0> | <0 1 1> | 198.3 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 218.8 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 105.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 64.4 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 273.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 109.4 |
C (mp-48) | <1 0 1> | <0 0 1> | 237.1 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 127.7 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 1> | 317.2 |
NaCl (mp-22862) | <1 1 0> | <0 1 1> | 277.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 145.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 1 0> | 105.6 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 0> | 176.1 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 193.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 164.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 198.3 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 310.0 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 273.5 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 277.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 36.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 227.7 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 91.2 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 145.9 |
C (mp-48) | <1 1 1> | <0 1 1> | 237.9 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 1 1> | 277.6 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 182.4 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 200.6 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 284.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 346.5 |
NaCl (mp-22862) | <1 0 0> | <0 1 1> | 198.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 176.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 237.1 |
C (mp-66) | <1 1 1> | <0 1 0> | 176.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
625 | 128 | 35 | 0 | 0 | 0 |
128 | 655 | 49 | 0 | 0 | 0 |
35 | 49 | 234 | 0 | 0 | 0 |
0 | 0 | 0 | 91 | 0 | 0 |
0 | 0 | 0 | 0 | 81 | 0 |
0 | 0 | 0 | 0 | 0 | 254 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.7 | -0.3 | -0.2 | 0 | 0 | 0 |
-0.3 | 1.6 | -0.3 | 0 | 0 | 0 |
-0.2 | -0.3 | 4.4 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 12.3 | 0 |
0 | 0 | 0 | 0 | 0 | 3.9 |
Shear Modulus GV172 GPa |
Bulk Modulus KV215 GPa |
Shear Modulus GR130 GPa |
Bulk Modulus KR165 GPa |
Shear Modulus GVRH151 GPa |
Bulk Modulus KVRH190 GPa |
Elastic Anisotropy1.93 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
EuC10 (mp-581000) | 0.6225 | 0.215 | 2 |
KC10 (mp-16791) | 0.7016 | 0.245 | 2 |
BaC10 (mp-18027) | 0.6589 | 0.170 | 2 |
SmC10 (mp-17420) | 0.6638 | 0.342 | 2 |
SrC10 (mp-17674) | 0.6428 | 0.206 | 2 |
TmB2C (mp-15604) | 0.5506 | 0.000 | 3 |
HoB2C (mp-15603) | 0.5498 | 0.000 | 3 |
TbB2C (mp-15707) | 0.5490 | 0.000 | 3 |
DyB2C (mp-15644) | 0.5493 | 0.000 | 3 |
YB2C (mp-9880) | 0.5508 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points24 |
U Values-- |
PseudopotentialsVASP PAW: B C Sc_sv |
Final Energy/Atom-8.0864 eV |
Corrected Energy-161.7283 eV
-161.7283 eV = -161.7283 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)