Final Magnetic Moment2.998 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-1.458 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. |
Density5.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.365 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 231.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 231.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 203.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 323.8 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 215.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 231.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 237.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 231.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 296.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 185.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 237.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 277.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 237.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 138.8 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 287.7 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 97.5 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 215.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 215.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 246.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 215.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 231.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 231.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 231.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 231.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 231.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 231.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 292.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 292.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 237.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 246.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 46.3 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 195.0 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 231.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 292.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 195.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 271.5 |
C (mp-66) | <1 1 0> | <1 0 1> | 292.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 1> | 237.6 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 277.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 92.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 138.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 231.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 231.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 231.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 185.0 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 237.6 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 231.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 185.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 277.5 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 195.0 |
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) |
||
---|---|---|
3.74 | -0.00 | 0.50 |
-0.00 | 4.21 | -0.00 |
0.50 | -0.00 | 3.73 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.67 | -0.00 | 0.95 |
-0.00 | 11.89 | -0.00 |
0.95 | -0.00 | 9.98 |
Polycrystalline dielectric constant
εpoly∞
3.89
|
Polycrystalline dielectric constant
εpoly
11.18
|
Refractive Index n1.97 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ir O |
Final Energy/Atom-4.7248 eV |
Corrected Energy-45.2710 eV
Uncorrected energy = -42.5230 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Corrected energy = -45.2710 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)