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-1.172 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density7.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHgAsO3 + Hg3AsO4 |
Band Gap1.136 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 |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 282.4 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 243.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 232.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 159.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 232.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 232.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 309.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 309.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 256.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 232.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 154.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 128.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 282.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 256.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 77.5 |
BN (mp-984) | <1 0 1> | <0 1 1> | 121.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 232.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 282.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 243.8 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 149.9 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 282.4 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 282.4 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 243.8 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 159.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 154.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 77.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 159.1 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 232.4 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 282.4 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 154.9 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 154.9 |
C (mp-66) | <1 0 0> | <0 1 0> | 282.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 309.9 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 188.3 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 282.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 232.4 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 243.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 232.4 |
Si (mp-149) | <1 0 0> | <0 0 1> | 232.4 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 282.4 |
KP(HO2)2 (mp-23959) | <1 1 1> | <0 0 1> | 154.9 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 154.9 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 159.1 |
LaF3 (mp-905) | <1 1 0> | <0 1 0> | 94.1 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 149.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 282.4 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 232.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 1> | 149.9 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 77.5 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 1> | 121.9 |
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 |
---|---|---|---|
Hg3(AsO4)2 (mp-8975) | 0.5867 | 0.000 | 3 |
CuPO3 (mp-766856) | 0.5205 | 0.090 | 3 |
Na2Si2O5 (mp-554856) | 0.6508 | 0.021 | 3 |
Hg3AsO4 (mp-556339) | 0.6357 | 0.000 | 3 |
LiBeH3 (mp-24818) | 0.6386 | 0.006 | 3 |
Li2SnP2O7 (mp-26407) | 0.6564 | 0.022 | 4 |
Li2SnP2O7 (mp-758115) | 0.6033 | 0.016 | 4 |
LiSbP2O7 (mp-673059) | 0.6553 | 0.036 | 4 |
Tl2CuAsO4 (mp-559727) | 0.5450 | 0.018 | 4 |
Tl2CuAsO4 (mp-558338) | 0.6393 | 0.006 | 4 |
KCuPH2O5 (mp-706287) | 0.6828 | 0.031 | 5 |
Li3Fe4P3H12O19 (mp-763732) | 0.6637 | 0.225 | 5 |
LiCuPH2O5 (mp-769159) | 0.7195 | 0.074 | 5 |
LiCrPH2O5 (mp-781961) | 0.7066 | 0.253 | 5 |
NaPH4SO8 (mp-757203) | 0.7448 | 0.001 | 5 |
ZnBP2H4NO8 (mp-24657) | 0.7246 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg As O |
Final Energy/Atom-4.2679 eV |
Corrected Energy-241.1685 eV
Uncorrected energy = -221.9325 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Corrected energy = -241.1685 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)