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 OrderingAFM |
Formation Energy / Atom-1.634 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. |
Density9.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.295 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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> | 212.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 73.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 24.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 122.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 90.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 81.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 171.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 139.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 294.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 155.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 114.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 163.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 229.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 57.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 155.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 204.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 106.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 131.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 147.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 261.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 155.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 311.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 261.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 335.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 342.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 171.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 294.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 212.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 261.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 114.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 131.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 229.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 319.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 286.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 163.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 204.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 229.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 57.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 221.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 163.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 106.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 106.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 155.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 204.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 171.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 204.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 171.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
241 | 77 | 111 | -7 | 0 | 0 |
77 | 241 | 111 | 7 | 0 | 0 |
111 | 111 | 378 | 0 | 0 | 0 |
-7 | 7 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | -7 |
0 | 0 | 0 | 0 | -7 | 82 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.1 | -1.1 | -1.2 | 1.2 | 0 | 0 |
-1.1 | 5.1 | -1.2 | -1.2 | 0 | 0 |
-1.2 | -1.2 | 3.3 | 0 | 0 | 0 |
1.2 | -1.2 | 0 | 28.1 | 0 | 0 |
0 | 0 | 0 | 0 | 28.1 | 2.4 |
0 | 0 | 0 | 0 | 2.4 | 12.4 |
Shear Modulus GV68 GPa |
Bulk Modulus KV162 GPa |
Shear Modulus GR55 GPa |
Bulk Modulus KR152 GPa |
Shear Modulus GVRH62 GPa |
Bulk Modulus KVRH157 GPa |
Elastic Anisotropy1.28 |
Poisson's Ratio0.33 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.93 | 0.00 | 0.00 |
0.00 | 9.93 | -0.00 |
0.00 | -0.00 | 7.39 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.09 | 0.00 | 0.00 |
0.00 | 13.09 | -0.00 |
0.00 | -0.00 | 9.18 |
Polycrystalline dielectric constant
εpoly∞
9.08
|
Polycrystalline dielectric constant
εpoly
11.78
|
Refractive Index n3.01 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnAgO2 (mp-997160) | 0.0262 | 0.044 | 3 |
MnAgO2 (mp-997162) | 0.0267 | 0.044 | 3 |
CrAuO2 (mp-997159) | 0.0046 | 0.000 | 3 |
AgRhO2 (mp-997106) | 0.0293 | 0.038 | 3 |
AgRhO2 (mp-1018033) | 0.0569 | 0.038 | 3 |
Run TypeGGA+U |
Energy Cutoff700 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv Au O |
Final Energy/Atom-6.4852 eV |
Corrected Energy-58.7168 eV
-58.7168 eV = -51.8816 eV (uncorrected energy) - 4.0260 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)
|
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)