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-2.724 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. |
Density2.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.877 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 MauguinFdd2 [43] |
HallF 2 2d |
Point Groupmm2 |
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%)
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 163.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 326.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 217.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 326.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 217.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 217.8 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 108.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 272.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 272.3 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 156.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 272.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 217.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 217.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 172.3 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 272.3 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 272.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 272.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 163.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 272.3 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 326.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 217.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 272.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 217.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 156.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 156.2 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 272.3 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 272.3 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 108.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 272.3 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 54.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 326.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 272.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 326.7 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 217.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 217.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 326.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 272.3 |
Si (mp-149) | <1 1 0> | <0 0 1> | 163.4 |
Au (mp-81) | <1 1 0> | <0 0 1> | 217.8 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 326.7 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 326.7 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 326.7 |
C (mp-48) | <1 0 0> | <1 0 1> | 172.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 54.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 272.3 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 163.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 172.3 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 326.7 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 156.2 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 54.5 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.25732 | -1.05879 | 0.51955 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.60549 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.51012 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.20714 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.62 | 0.00 | 0.00 |
0.00 | 2.59 | -0.00 |
0.00 | -0.00 | 2.60 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.32 | 0.00 | 0.00 |
0.00 | 5.18 | -0.00 |
0.00 | -0.00 | 6.16 |
Polycrystalline dielectric constant
εpoly∞
2.61
|
Polycrystalline dielectric constant
εpoly
6.22
|
Refractive Index n1.61 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KGaO2 (mp-679975) | 0.5700 | 0.024 | 3 |
Li4P2O7 (mp-1020027) | 0.5115 | 0.018 | 3 |
KNbN2 (mp-1029504) | 0.5864 | 0.000 | 3 |
NaNbN2 (mp-1030657) | 0.5748 | 0.000 | 3 |
NaSi2N3 (mp-8973) | 0.5431 | 0.000 | 3 |
Li2Cr(SiO3)2 (mp-762402) | 0.5710 | 0.243 | 4 |
LiCoPO4 (mp-765460) | 0.5779 | 0.081 | 4 |
K2ZnGeO4 (mp-6386) | 0.5643 | 0.000 | 4 |
Na2BeSiO4 (mp-560829) | 0.5237 | 0.106 | 4 |
Na2BeSiO4 (mp-6236) | 0.5527 | 0.011 | 4 |
RbLiVPO5 (mp-763827) | 0.7424 | 0.128 | 5 |
Na8Be3Si9(ClO12)2 (mp-40201) | 0.7240 | 0.037 | 5 |
Sr2YAlW2O7 (mvc-356) | 0.6427 | 0.476 | 5 |
Sr2YAlSn2O7 (mvc-10827) | 0.5685 | 0.246 | 5 |
NaLi2B(PO4)2 (mp-1020646) | 0.6701 | 0.000 | 5 |
Na4BeAlSi4ClO12 (mp-23151) | 0.4704 | 0.000 | 6 |
Na4BeAlSi4ClO12 (mp-42508) | 0.5911 | 0.046 | 6 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Zn Si O |
Final Energy/Atom-6.3817 eV |
Corrected Energy-148.8245 eV
-148.8245 eV = -140.3970 eV (uncorrected energy) - 8.4275 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)