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-2.342 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. |
Density4.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.866 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Group2 |
Crystal Systemorthorhombic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 232.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 339.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 193.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 242.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 116.2 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 269.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 242.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 339.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 145.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 226.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 242.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 232.3 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 269.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 48.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 129.8 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 232.3 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 242.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 232.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 211.2 |
BN (mp-984) | <1 1 0> | <0 1 1> | 269.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 242.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 290.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 48.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 226.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 339.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 211.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 242.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 242.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 150.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 226.4 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 269.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 96.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 48.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 193.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 301.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 301.8 |
CdTe (mp-406) | <1 1 1> | <1 1 0> | 232.3 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 269.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 48.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 116.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 242.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 259.5 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 96.9 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 145.3 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 242.2 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 116.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 242.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 226.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 269.0 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 290.7 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.01809 | -0.00763 | -0.13396 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.02691 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00489 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.13539 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.13 | 0.00 | 0.00 |
0.00 | 2.92 | 0.00 |
0.00 | 0.00 | 3.17 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.53 | 0.00 | 0.00 |
0.00 | 8.79 | 0.00 |
0.00 | 0.00 | 8.73 |
Polycrystalline dielectric constant
εpoly∞
3.07
|
Polycrystalline dielectric constant
εpoly
9.02
|
Refractive Index n1.75 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaSiN2 (mp-3777) | 0.6169 | 0.000 | 3 |
CoPO4 (mp-767020) | 0.7485 | 0.105 | 3 |
BaMnN2 (mp-1029775) | 0.7469 | 0.000 | 3 |
BaCrN2 (mp-1029770) | 0.6124 | 0.000 | 3 |
SrSiN2 (mp-4549) | 0.7432 | 0.000 | 3 |
Cs2LiAsO4 (mp-14364) | 0.3356 | 0.000 | 4 |
Cs2LiMnO4 (mp-18722) | 0.3750 | 0.000 | 4 |
Cs2LiVO4 (mp-541190) | 0.3956 | 0.000 | 4 |
Rb2LiVO4 (mp-19123) | 0.3996 | 0.000 | 4 |
Cs2CoSiO4 (mp-556388) | 0.0744 | 0.000 | 4 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Cs_sv Co Si O |
Final Energy/Atom-6.0211 eV |
Corrected Energy-210.2180 eV
Uncorrected energy = -192.6740 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -210.2180 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)