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 OrderingNM |
Formation Energy / Atom-2.122 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. |
Density8.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.270 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 214.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 109.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 313.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 169.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 238.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 156.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 267.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 300.8 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 319.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 191.4 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 313.6 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 47.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 104.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 267.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 214.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 171.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 89.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 109.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 141.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 257.8 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 156.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 128.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 169.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 283.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 225.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 171.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 313.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 209.1 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 156.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 267.9 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 261.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 104.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 238.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 146.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 327.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 146.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 183.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 225.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 146.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 208.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 73.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 146.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 235.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 267.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 300.8 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 109.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 214.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 183.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 214.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 188.7 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.04 | 0.00 | 0.00 |
0.00 | 3.78 | 0.00 |
0.00 | 0.00 | 3.84 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.23 | -0.00 | 0.00 |
-0.00 | 23.87 | 0.00 |
0.00 | 0.00 | 14.81 |
Polycrystalline dielectric constant
εpoly∞
3.89
|
Polycrystalline dielectric constant
εpoly
15.97
|
Refractive Index n1.97 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe11MoC4 (mp-1096767) | 0.7245 | 0.177 | 3 |
Co3B (mp-20373) | 0.4633 | 0.111 | 2 |
Ca3Au (mp-30366) | 0.2325 | 0.003 | 2 |
Ni3B (mp-2058) | 0.4491 | 0.000 | 2 |
PPd3 (mp-19879) | 0.3192 | 0.000 | 2 |
ScF3 (mp-1094067) | 0.4596 | 0.108 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d F |
Final Energy/Atom-3.7780 eV |
Corrected Energy-60.4481 eV
-60.4481 eV = -60.4481 eV (uncorrected energy)
|
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)