Final Magnetic Moment1.001 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-2.562 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK2CuF4 |
Band Gap0.382 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 281.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 175.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 252.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 316.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 229.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 281.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 229.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 316.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 168.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 316.7 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 216.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 281.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 316.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 316.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 153.0 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 316.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 281.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 168.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 175.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 281.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 140.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 246.3 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 113.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 35.2 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 246.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 351.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 175.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 168.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 316.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 246.3 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 246.3 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 229.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 306.0 |
Al (mp-134) | <1 0 0> | <0 1 0> | 281.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 306.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 211.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 140.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 252.6 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 175.9 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 281.5 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 175.9 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 0> | 252.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 70.4 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 35.2 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 76.5 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 246.3 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 175.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 246.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 76.5 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 229.5 |
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) |
||
---|---|---|
5.53 | 0.00 | -0.00 |
0.00 | 2.32 | -0.00 |
-0.00 | -0.00 | 5.53 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.59 | 0.00 | -0.00 |
0.00 | 5.13 | -0.00 |
-0.00 | -0.00 | 12.61 |
Polycrystalline dielectric constant
εpoly∞
4.46
|
Polycrystalline dielectric constant
εpoly
10.11
|
Refractive Index n2.11 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Rb2CrCl4 (mp-674159) | 0.1080 | 0.000 | 3 |
Cs2AgF4 (mp-510565) | 0.1594 | 0.000 | 3 |
K2CuF4 (mp-560350) | 0.0468 | 0.000 | 3 |
K2CuF4 (mp-2865) | 0.0092 | 0.000 | 3 |
Cs2AgF4 (mp-561907) | 0.1688 | 0.000 | 3 |
Ce2AlNO3 (mp-1025275) | 0.4295 | 0.102 | 4 |
Eu2AlNO3 (mp-1025206) | 0.3985 | 0.121 | 4 |
LiLa4MnO8 (mp-770950) | 0.4092 | 0.069 | 4 |
Rb2Cu(BrCl)2 (mp-571638) | 0.3684 | 0.000 | 4 |
LiLa4NiO8 (mp-19445) | 0.4288 | 0.011 | 4 |
SrLiLa3MnO8 (mp-767057) | 0.4543 | 0.019 | 5 |
SrLiLa3MnO8 (mp-779988) | 0.3418 | 0.025 | 5 |
SrLiLa7Fe3O16 (mp-779957) | 0.4505 | 0.214 | 5 |
SrLiLa3FeO8 (mp-767455) | 0.4265 | 0.010 | 5 |
Sr5La5Cu(NiO5)4 (mp-690554) | 0.4048 | 0.044 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Cu_pv F |
Final Energy/Atom-4.2770 eV |
Corrected Energy-63.5735 eV
Uncorrected energy = -59.8775 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Corrected energy = -63.5735 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)