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-0.359 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. |
Density8.80 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 MauguinAmm2 [38] |
HallA 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 63.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 205.4 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 136.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 204.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 146.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 263.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 249.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 105.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 187.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 251.8 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 124.7 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 236.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 215.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 280.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 142.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 236.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 126.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 272.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 221.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 136.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 170.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 322.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 215.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 79.0 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 78.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 125.9 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 187.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 204.6 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 187.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 284.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 347.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 335.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 331.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 268.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 136.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 268.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 136.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 284.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 236.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 170.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 209.8 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 52.5 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 150.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 68.2 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 170.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 110.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 110.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 263.1 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 236.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 110.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
405 | 176 | 73 | 0 | 0 | 0 |
176 | 332 | 93 | 0 | 0 | 0 |
73 | 93 | 223 | 0 | 0 | 0 |
0 | 0 | 0 | 84 | 0 | 0 |
0 | 0 | 0 | 0 | 83 | 0 |
0 | 0 | 0 | 0 | 0 | 136 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.2 | -1.6 | -0.4 | 0 | 0 | 0 |
-1.6 | 4.2 | -1.2 | 0 | 0 | 0 |
-0.4 | -1.2 | 5.1 | 0 | 0 | 0 |
0 | 0 | 0 | 11.9 | 0 | 0 |
0 | 0 | 0 | 0 | 12.1 | 0 |
0 | 0 | 0 | 0 | 0 | 7.4 |
Shear Modulus GV102 GPa |
Bulk Modulus KV183 GPa |
Shear Modulus GR95 GPa |
Bulk Modulus KR164 GPa |
Shear Modulus GVRH99 GPa |
Bulk Modulus KVRH173 GPa |
Elastic Anisotropy0.45 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoCoC2 (mp-9241) | 0.0190 | 0.000 | 3 |
DyCoC2 (mp-3847) | 0.0353 | 0.000 | 3 |
LuCoC2 (mp-1001614) | 0.0397 | 0.000 | 3 |
TmCoC2 (mp-13502) | 0.0197 | 0.000 | 3 |
YCoC2 (mp-4248) | 0.0539 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Co C |
Final Energy/Atom-7.8914 eV |
Corrected Energy-31.5656 eV
Uncorrected energy = -31.5656 eV
Corrected energy = -31.5656 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)