Final Magnetic Moment3.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.029 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. |
Density3.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.035 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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 140.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 87.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 130.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 221.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 158.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 272.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 87.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 81.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 179.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 145.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 102.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 128.0 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 58.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 126.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 214.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 94.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 115.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 63.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 284.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 208.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 64.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 163.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 81.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 170.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 153.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 94.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 89.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 51.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 38.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 204.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 153.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 217.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 294.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 158.0 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 214.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 343.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 130.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 94.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 221.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 31.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 68.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 307.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 217.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 182.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 102.4 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 300.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 252.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 130.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 94.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 115.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.25 | 0.00 | 0.00 |
0.00 | 3.10 | 0.00 |
0.00 | 0.00 | 4.78 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.05 | 0.00 | 0.00 |
0.00 | 3.45 | 0.00 |
0.00 | 0.00 | 8.27 |
Polycrystalline dielectric constant
εpoly∞
4.04
|
Polycrystalline dielectric constant
εpoly
6.26
|
Refractive Index n2.01 |
Potentially ferroelectric?Unknown |
Run TypeGGA+U |
Energy Cutoff700 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv Cl O |
Final Energy/Atom-6.4090 eV |
Corrected Energy-45.0542 eV
Uncorrected energy = -38.4542 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Composition-based energy adjustment (-0.614 eV/atom x 2.0 atoms) = -1.2280 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Corrected energy = -45.0542 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)