Final Magnetic Moment0.051 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-0.003 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.097 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. |
Density2.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB4C |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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 | MCIA† [Å2] |
---|---|---|---|
YAlO3 (mp-3792) | <0 1 1> | <0 1 1> | 237.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 357.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 262.2 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 95.4 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 143.0 |
BN (mp-984) | <1 1 1> | <1 0 1> | 238.8 |
MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 119.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 166.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 166.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 166.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 262.2 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 190.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 309.9 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 333.7 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 190.7 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 333.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 95.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 214.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 262.2 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 238.4 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 214.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 262.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 47.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 95.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 309.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 286.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 286.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 143.0 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 95.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 238.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 286.1 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 333.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 214.6 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 238.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 309.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 286.1 |
Si (mp-149) | <1 0 0> | <0 0 1> | 333.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 333.7 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 357.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 190.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.0 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 262.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 262.2 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 143.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 286.1 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 71.5 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 262.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 262.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 95.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
525 | 105 | 93 | -18 | 51 | 39 |
105 | 465 | 116 | -67 | -5 | 22 |
93 | 116 | 397 | -23 | 12 | -18 |
-18 | -67 | -23 | 205 | -17 | -3 |
51 | -5 | 12 | -17 | 191 | -22 |
39 | 22 | -18 | -3 | -22 | 205 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.1 | -0.4 | -0.4 | 0 | -0.6 | -0.5 |
-0.4 | 2.5 | -0.6 | 0.7 | 0.2 | -0.2 |
-0.4 | -0.6 | 2.8 | 0.1 | 0 | 0.4 |
0 | 0.7 | 0.1 | 5.2 | 0.5 | 0.1 |
-0.6 | 0.2 | 0 | 0.5 | 5.5 | 0.7 |
-0.5 | -0.2 | 0.4 | 0.1 | 0.7 | 5.1 |
Shear Modulus GV192 GPa |
Bulk Modulus KV224 GPa |
Shear Modulus GR181 GPa |
Bulk Modulus KR213 GPa |
Shear Modulus GVRH186 GPa |
Bulk Modulus KVRH219 GPa |
Elastic Anisotropy0.34 |
Poisson's Ratio0.17 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
B6O (mp-1346) | 0.1872 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B C |
Final Energy/Atom-7.1923 eV |
Corrected Energy-503.4582 eV
-503.4582 eV = -503.4582 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)