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-2.476 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density3.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHg(PO3)2 + LiPO3 |
Band Gap3.267 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 135.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 186.3 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 170.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 142.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 295.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 100.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 142.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 295.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 142.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 299.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 197.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 197.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 186.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 299.9 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 142.4 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 295.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 136.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 299.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 100.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 279.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 136.6 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 1> | 135.7 |
Au (mp-81) | <1 1 1> | <0 0 1> | 295.9 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 299.9 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 142.4 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 186.3 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 197.3 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 279.4 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 295.9 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 279.4 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 295.9 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 142.4 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 295.9 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 1> | 142.4 |
Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 295.9 |
ZnTe (mp-2176) | <1 0 0> | <0 1 0> | 186.3 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2Si3O7 (mp-556198) | 0.5734 | 0.017 | 3 |
Cu2P3O10 (mp-26532) | 0.5193 | 0.038 | 3 |
V2P2O7 (mp-776066) | 0.5676 | 0.096 | 3 |
Mn2P3O10 (mp-31981) | 0.4391 | 0.029 | 3 |
Cr2P3O10 (mp-31635) | 0.5269 | 0.055 | 3 |
Li2Cr(PO3)4 (mp-697850) | 0.3222 | 0.025 | 4 |
ZnSnP2O7 (mvc-5610) | 0.4458 | 0.031 | 4 |
Li2Fe(PO3)4 (mp-762642) | 0.4481 | 0.086 | 4 |
Li2Cr(PO3)4 (mp-540260) | 0.4274 | 0.028 | 4 |
LiMn2(PO3)5 (mp-689938) | 0.4276 | 0.025 | 4 |
NaLiCu(PO3)3 (mp-775900) | 0.5258 | 0.086 | 5 |
Na3LiMg4(Si2O5)6 (mp-695366) | 0.6729 | 0.707 | 5 |
NaCaGaSi2O7 (mp-698690) | 0.6101 | 0.668 | 5 |
NaZnFe2(PO4)3 (mp-566178) | 0.5779 | 0.005 | 5 |
LiAg2P3(HO5)2 (mp-695951) | 0.5840 | 0.019 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Hg P O |
Final Energy/Atom-6.5049 eV |
Corrected Energy-528.0834 eV
-528.0834 eV = -494.3735 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction)
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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)