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-1.859 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. |
Density5.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.893 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 138.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 282.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 290.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 282.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 217.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 138.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 69.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 240.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 282.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 277.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 218.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 208.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 138.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 277.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 347.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 87.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 195.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 347.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 347.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 87.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 208.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 290.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 282.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 282.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 208.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 347.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 277.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 87.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 65.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 87.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 21.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 152.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 239.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 65.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 282.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 347.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 260.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 138.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 369.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 138.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 326.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 195.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
79 | 16 | 58 | -27 | 0 | 0 |
16 | 79 | 58 | 27 | 0 | 0 |
58 | 58 | 136 | 0 | 0 | 0 |
-27 | 27 | 0 | 67 | 0 | 0 |
0 | 0 | 0 | 0 | 67 | -27 |
0 | 0 | 0 | 0 | -27 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23 | -1.2 | -9.2 | 9.9 | 0 | 0 |
-1.2 | 23 | -9.2 | -9.9 | 0 | 0 |
-9.2 | -9.2 | 15.2 | 0 | 0 | 0 |
9.9 | -9.9 | 0 | 23.1 | 0 | 0 |
0 | 0 | 0 | 0 | 23.1 | 19.8 |
0 | 0 | 0 | 0 | 19.8 | 48.5 |
Shear Modulus GV44 GPa |
Bulk Modulus KV62 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR46 GPa |
Shear Modulus GVRH34 GPa |
Bulk Modulus KVRH54 GPa |
Elastic Anisotropy4.25 |
Poisson's Ratio0.24 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.29 | 0.00 | 0.00 |
0.00 | 8.29 | 0.00 |
0.00 | 0.00 | 9.23 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.30 | 0.00 | 0.00 |
0.00 | 9.30 | 0.00 |
0.00 | 0.00 | 10.42 |
Polycrystalline dielectric constant
εpoly∞
8.61
|
Polycrystalline dielectric constant
εpoly
9.67
|
Refractive Index n2.93 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PdPtF6 (mp-8547) | 0.2744 | 0.000 | 3 |
ThSnI6 (mp-28815) | 0.2223 | 0.021 | 3 |
NiPtF6 (mp-558838) | 0.2552 | 0.000 | 3 |
NiPtF6 (mp-612185) | 0.2527 | 0.000 | 3 |
LiAuF6 (mp-1079483) | 0.2568 | 0.000 | 3 |
IrF3 (mp-2437) | 0.0328 | 0.000 | 2 |
Zr3O (mp-14024) | 0.0098 | 0.000 | 2 |
Zr3O (mp-561418) | 0.1117 | 0.000 | 2 |
Zr3O (mp-1017) | 0.1130 | 0.004 | 2 |
Pd3N (mp-1078568) | 0.0752 | 0.233 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rh_pv F |
Final Energy/Atom-4.7655 eV |
Corrected Energy-38.1240 eV
-38.1240 eV = -38.1240 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)