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-2.743 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. |
Density5.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.362 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/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 238.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 190.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 190.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 333.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 238.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 202.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 202.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 315.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 110.5 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 279.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 286.1 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 169.4 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 209.9 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 248.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 279.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 252.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 252.4 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 286.1 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 279.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 248.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 209.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 315.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 110.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 315.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 286.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 315.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 252.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 252.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 252.4 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 237.3 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 237.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 315.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 270.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 252.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 315.5 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 316.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 238.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 270.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 279.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 270.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 270.4 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 220.9 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 237.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 67.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 190.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 190.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 135.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 238.4 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 169.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 189.3 |
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) |
||
---|---|---|
4.37 | 0.00 | 0.19 |
0.00 | 3.80 | -0.00 |
0.19 | -0.00 | 3.79 |
Dielectric Tensor εij (total) |
||
---|---|---|
69.70 | 0.00 | 25.81 |
0.00 | 13.45 | 0.00 |
25.81 | 0.00 | 31.81 |
Polycrystalline dielectric constant
εpoly∞
3.99
|
Polycrystalline dielectric constant
εpoly
38.32
|
Refractive Index n2.00 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaGe2O5 (mp-554678) | 0.6507 | 0.014 | 3 |
Na2Mo2O5 (mp-1099875) | 0.7173 | 0.142 | 3 |
MnSi2O5 (mp-19351) | 0.1620 | 0.103 | 3 |
K4Ge9O20 (mp-30962) | 0.6817 | 0.000 | 3 |
CaGe2O5 (mp-3707) | 0.3399 | 0.006 | 3 |
CaTiSiO5 (mp-6109) | 0.3637 | 0.000 | 4 |
CaTiGeO5 (mp-17784) | 0.3683 | 0.000 | 4 |
SrTiGeO5 (mp-559957) | 0.3895 | 0.000 | 4 |
CaTiSiO5 (mp-6440) | 0.3109 | 0.000 | 4 |
CaTaAlO5 (mp-15733) | 0.3337 | 0.000 | 4 |
NaAlPO4F (mp-8678) | 0.2956 | 0.002 | 5 |
K3LiMn4(MoO4)6 (mp-743574) | 0.5453 | 0.000 | 5 |
CaAlSiO4F (mp-6873) | 0.2178 | 0.029 | 5 |
NaAlAsO4F (mp-14395) | 0.1860 | 0.000 | 5 |
CaMgAsO4F (mp-7035) | 0.5785 | 0.000 | 5 |
Ca6TiAl5Si6(O5F)5 (mp-695616) | 0.3605 | 0.026 | 6 |
Ca4Ti3AlSi4O19F (mp-534953) | 0.3144 | 0.009 | 6 |
Ca2TiAlSi2O9F (mp-695698) | 0.3452 | 0.017 | 6 |
Ca3Ti2AlSi3O14F (mp-43094) | 0.3258 | 0.011 | 6 |
Ca3TiAl2Si3O13F2 (mp-43114) | 0.2961 | 0.021 | 6 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ta_pv Ge_d O |
Final Energy/Atom-7.6197 eV |
Corrected Energy-128.9384 eV
-128.9384 eV = -121.9155 eV (uncorrected energy) - 7.0229 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)