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-0.566 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. |
Density7.77 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 |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 173.3 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 237.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 148.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 173.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 172.2 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 198.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 86.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 272.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 148.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 258.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 272.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 270.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 222.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 344.4 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 198.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 172.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 86.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 222.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 198.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 129.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.8 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 178.2 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 164.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 123.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 258.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 321.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 344.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 107.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 172.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 173.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 164.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 295.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 328.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 43.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 236.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 215.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 164.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 237.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 321.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 279.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 198.1 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 295.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 221.5 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 297.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 107.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 86.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 236.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 198.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 297.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
444 | 57 | 39 | 0 | 0 | 0 |
57 | 264 | 114 | 0 | 0 | 0 |
39 | 114 | 348 | 0 | 0 | 0 |
0 | 0 | 0 | 155 | 0 | 0 |
0 | 0 | 0 | 0 | 145 | 0 |
0 | 0 | 0 | 0 | 0 | 71 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.3 | -0.5 | -0.1 | 0 | 0 | 0 |
-0.5 | 4.5 | -1.4 | 0 | 0 | 0 |
-0.1 | -1.4 | 3.4 | 0 | 0 | 0 |
0 | 0 | 0 | 6.5 | 0 | 0 |
0 | 0 | 0 | 0 | 6.9 | 0 |
0 | 0 | 0 | 0 | 0 | 14.2 |
Shear Modulus GV130 GPa |
Bulk Modulus KV164 GPa |
Shear Modulus GR114 GPa |
Bulk Modulus KR161 GPa |
Shear Modulus GVRH122 GPa |
Bulk Modulus KVRH163 GPa |
Elastic Anisotropy0.72 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Er2B4C (mp-1025246) | 0.0564 | 0.000 | 3 |
Ho2B4C (mp-1025183) | 0.0269 | 0.000 | 3 |
Tb2B4C (mp-1025379) | 0.0258 | 0.000 | 3 |
UB2C (mp-569471) | 0.6862 | 0.037 | 3 |
PuB2C (mp-1095228) | 0.7236 | 0.259 | 3 |
LiCuCO3 (mp-753425) | 0.6843 | 0.047 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 B C |
Final Energy/Atom-7.0167 eV |
Corrected Energy-49.1172 eV
Uncorrected energy = -49.1172 eV
Corrected energy = -49.1172 eV
|
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)