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-0.589 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. |
Density8.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinImmm [71] |
Hall-I 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 1 0> | 193.5 |
C (mp-48) | <1 0 0> | <0 1 0> | 169.3 |
C (mp-48) | <1 0 1> | <0 1 0> | 120.9 |
C (mp-48) | <1 1 0> | <1 1 1> | 175.2 |
C (mp-48) | <1 1 1> | <1 0 1> | 106.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 233.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 169.3 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 161.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 145.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 233.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 212.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 217.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 193.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 271.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 256.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 161.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 171.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 319.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 193.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 42.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 213.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 193.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 290.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 256.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 235.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 265.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 161.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 277.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 226.0 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 193.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 342.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 265.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 85.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 226.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 193.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 171.0 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 193.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 146.0 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 193.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 171.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 319.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 355.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 256.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 290.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 299.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 1> | 290.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 233.6 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 235.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 292.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 217.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
456 | 53 | 41 | 0 | 0 | 0 |
53 | 306 | 103 | 0 | 0 | 0 |
41 | 103 | 369 | 0 | 0 | 0 |
0 | 0 | 0 | 157 | 0 | 0 |
0 | 0 | 0 | 0 | 154 | 0 |
0 | 0 | 0 | 0 | 0 | 63 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.2 | -0.3 | -0.2 | 0 | 0 | 0 |
-0.3 | 3.7 | -1 | 0 | 0 | 0 |
-0.2 | -1 | 3 | 0 | 0 | 0 |
0 | 0 | 0 | 6.4 | 0 | 0 |
0 | 0 | 0 | 0 | 6.5 | 0 |
0 | 0 | 0 | 0 | 0 | 15.9 |
Shear Modulus GV137 GPa |
Bulk Modulus KV170 GPa |
Shear Modulus GR118 GPa |
Bulk Modulus KR168 GPa |
Shear Modulus GVRH127 GPa |
Bulk Modulus KVRH169 GPa |
Elastic Anisotropy0.84 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ho2B4C (mp-1025183) | 0.0301 | 0.000 | 3 |
Tb2B4C (mp-1025379) | 0.0811 | 0.000 | 3 |
UB2C (mp-569471) | 0.7022 | 0.034 | 3 |
Dy2B4C (mp-568541) | 0.0564 | 0.000 | 3 |
PuB2C (mp-1095228) | 0.7297 | 0.000 | 3 |
LiCuCO3 (mp-753425) | 0.7118 | 0.047 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 B C |
Final Energy/Atom-7.0293 eV |
Corrected Energy-49.2050 eV
-49.2050 eV = -49.2050 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)