Final Magnetic Moment0.001 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-2.950 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. |
Density4.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.888 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) | <0 0 1> | <0 1 0> | 269.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 345.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 302.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 322.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 245.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 138.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 107.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 208.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 302.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 322.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 322.8 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 245.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 302.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 207.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 129.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 175.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 129.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 172.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 163.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 138.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 138.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 245.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 129.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 129.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 69.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 208.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 195.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 215.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 322.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 208.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 269.0 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 69.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 302.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 277.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 172.7 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 87.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 163.4 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 69.0 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 129.5 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 215.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 302.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 302.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 277.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 172.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 302.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 215.9 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 263.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 215.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 245.1 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 263.4 |
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) |
||
---|---|---|
2.23 | 0.00 | 0.00 |
0.00 | 2.25 | 0.00 |
0.00 | 0.00 | 2.23 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.02 | 0.00 | 0.00 |
0.00 | 9.20 | 0.00 |
0.00 | 0.00 | 14.36 |
Polycrystalline dielectric constant
εpoly∞
2.24
|
Polycrystalline dielectric constant
εpoly
11.19
|
Refractive Index n1.50 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InBF4 (mp-8586) | 0.0878 | 0.000 | 3 |
BaSO4 (mp-3164) | 0.1606 | 0.000 | 3 |
RbBF4 (mp-3032) | 0.0525 | 0.000 | 3 |
RbClO4 (mp-28433) | 0.1150 | 0.000 | 3 |
KBF4 (mp-4929) | 0.1460 | 0.000 | 3 |
KP(HO)2 (mp-642648) | 0.4802 | 0.000 | 4 |
RbP(HO)2 (mp-24212) | 0.4813 | 0.000 | 4 |
CsOsNO3 (mp-561383) | 0.3768 | 0.000 | 4 |
BaBOF3 (mp-13680) | 0.4979 | 0.096 | 4 |
CsCOF3 (mp-14734) | 0.5184 | 0.000 | 4 |
Si3Cl8 (mp-27189) | 0.5913 | 0.016 | 2 |
SiBr2 (mp-504902) | 0.5928 | 0.039 | 2 |
SiI2 (mp-541053) | 0.5701 | 0.026 | 2 |
CBr4 (mp-680422) | 0.5619 | 0.210 | 2 |
CCl4 (mp-1004532) | 0.5688 | 0.000 | 2 |
H24C8S(NO2)2 (mp-707249) | 0.6682 | 0.143 | 5 |
H12C4NClO4 (mp-24767) | 0.6157 | 0.554 | 5 |
BH11C4NClF4 (mp-559235) | 0.7344 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.7346 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d B F |
Final Energy/Atom-5.4044 eV |
Corrected Energy-129.7058 eV
-129.7058 eV = -129.7058 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)