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-1.917 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density2.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAsN(OF3)2 |
Band Gap2.683 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 ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 209.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 272.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 136.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 192.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 272.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 136.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 139.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 192.1 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 186.1 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 249.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 317.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 277.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 279.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 272.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 192.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 226.8 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 62.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 317.3 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 220.9 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 248.2 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 209.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 317.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 144.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 181.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 119.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 186.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 310.2 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 226.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 209.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 288.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 240.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 279.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 301.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 144.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 336.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 356.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 226.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 226.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 317.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 311.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 192.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 158.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 226.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 240.2 |
BN (mp-984) | <1 1 1> | <0 1 0> | 238.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 311.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 48.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 69.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 336.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 240.2 |
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) |
||
---|---|---|
2.11 | 0.00 | -0.19 |
0.00 | 1.85 | -0.00 |
-0.19 | -0.00 | 2.09 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.49 | 0.00 | 0.13 |
0.00 | 10.36 | 0.00 |
0.13 | 0.00 | 4.41 |
Polycrystalline dielectric constant
εpoly∞
2.02
|
Polycrystalline dielectric constant
εpoly
6.42
|
Refractive Index n1.42 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe4H14O13 (mp-626827) | 0.5581 | 0.123 | 3 |
AsI5F6 (mp-31020) | 0.5592 | 0.000 | 3 |
AsBr5F6 (mp-28647) | 0.5483 | 0.002 | 3 |
SbN3Cl4 (mp-27351) | 0.5412 | 0.178 | 3 |
SbBr5F6 (mp-541259) | 0.4847 | 0.000 | 3 |
K3Fe(CN)6 (mp-621921) | 0.5373 | 0.124 | 4 |
AsS2NF6 (mp-8500) | 0.5038 | 0.025 | 4 |
K3Cr(CN)6 (mp-645346) | 0.5590 | 0.158 | 4 |
K3Fe(CN)6 (mp-541627) | 0.5508 | 0.121 | 4 |
SbS2NF6 (mp-12368) | 0.4930 | 0.009 | 4 |
BiF5 (mp-27743) | 0.6529 | 0.000 | 2 |
MoF5 (mp-555649) | 0.5864 | 0.078 | 2 |
UO5 (mp-1072461) | 0.6534 | 0.580 | 2 |
NbF5 (mp-18687) | 0.6491 | 0.000 | 2 |
MoF5 (mp-608126) | 0.5808 | 0.078 | 2 |
K3CrC5N6O (mp-705039) | 0.5941 | 0.423 | 5 |
Cs2KMn(CN)6 (mp-628216) | 0.6207 | 0.118 | 5 |
Cs2KFe(CN)6 (mp-505660) | 0.6309 | 0.093 | 5 |
Cs2KCo(CN)6 (mp-505662) | 0.6335 | 0.021 | 5 |
Cs2RbFe(CN)6 (mp-505661) | 0.6113 | 0.097 | 5 |
Tl2HPtC5N5O (mp-601902) | 0.7434 | 0.248 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: As N O F |
Final Energy/Atom-4.8796 eV |
Corrected Energy-50.2003 eV
-50.2003 eV = -48.7957 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
|
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)