Final Magnetic Moment0.002 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-1.704 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density4.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn3(AsO3)2 + As2O3 |
Band Gap3.558 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 MauguinP21/c [14] |
Hall-P 2ybc |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 175.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 190.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 214.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 47.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 142.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 279.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 279.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 333.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 166.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 309.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 142.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 261.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 142.7 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 175.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 309.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 261.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 285.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 356.8 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 256.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 285.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 333.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 190.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 309.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 237.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 118.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 166.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 71.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 309.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 214.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 142.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 285.4 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 190.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 356.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 214.1 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 0> | 254.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 285.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 333.0 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 84.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 142.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 166.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 71.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 261.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 214.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 142.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 309.2 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 214.1 |
LaF3 (mp-905) | <1 1 1> | <0 0 1> | 214.1 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 309.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 71.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 279.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2Si4O7 (mp-985637) | 0.6547 | 0.294 | 3 |
BaAl4O7 (mp-1019532) | 0.6995 | 0.024 | 3 |
YbB4O7 (mp-752484) | 0.6950 | 0.000 | 3 |
LiB3O5 (mp-3660) | 0.5926 | 0.009 | 3 |
RbB3O5 (mp-1020632) | 0.6359 | 0.025 | 3 |
LiFeCO4 (mp-762183) | 0.6199 | 0.105 | 4 |
Li2Fe(BO2)5 (mp-770764) | 0.6230 | 0.145 | 4 |
Li2Al(BO2)5 (mp-557177) | 0.5814 | 0.000 | 4 |
LiCoSiO4 (mp-765142) | 0.5755 | 0.260 | 4 |
NaBe(BO2)3 (mp-1020624) | 0.6149 | 0.002 | 4 |
C2N3 (mp-1078791) | 0.7272 | 0.567 | 2 |
CeSe2 (mp-1080359) | 0.5706 | 0.507 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn As O |
Final Energy/Atom-5.6410 eV |
Corrected Energy-168.9410 eV
Uncorrected energy = -157.9490 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Corrected energy = -168.9410 eV
|
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)