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-3.110 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density4.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2Th(PO4)2 |
Band Gap4.926 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 307.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 246.1 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 307.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 307.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 246.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 246.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 307.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 307.7 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 307.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 307.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 307.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 307.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 156.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 307.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 184.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 307.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 307.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 307.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 184.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 307.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 307.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 246.1 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 307.7 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 307.7 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 307.7 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 307.7 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 307.7 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 307.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 307.7 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 307.7 |
C (mp-66) | <1 1 1> | <0 1 0> | 307.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 156.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 156.2 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 156.2 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 307.7 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 307.7 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 307.7 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 307.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 307.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 184.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 167.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 307.7 |
Si (mp-149) | <1 1 1> | <0 1 0> | 307.7 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 307.7 |
WS2 (mp-224) | <1 1 0> | <0 1 0> | 307.7 |
C (mp-48) | <0 0 1> | <0 1 0> | 184.6 |
C (mp-48) | <1 0 0> | <0 1 0> | 246.1 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 307.7 |
WSe2 (mp-1821) | <1 0 1> | <0 1 0> | 307.7 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 246.1 |
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 |
---|---|---|---|
InGaBr4 (mp-541283) | 0.5148 | 0.000 | 3 |
P2Pb3O8 (mp-505799) | 0.4943 | 0.000 | 3 |
CrPbO4 (mp-19146) | 0.4712 | 0.000 | 3 |
Tl2SeO4 (mp-4449) | 0.5137 | 0.001 | 3 |
K2SeO4 (mp-557025) | 0.4998 | 0.000 | 3 |
Ba3Bi2(PO4)4 (mp-555231) | 0.4855 | 0.000 | 4 |
KNd(SO4)2 (mp-558777) | 0.4253 | 0.003 | 4 |
Na2Th(PO4)2 (mp-582483) | 0.1592 | 0.000 | 4 |
K2LaP2S7 (mp-542081) | 0.4551 | 0.000 | 4 |
K2NdP2S7 (mp-16690) | 0.4701 | 0.000 | 4 |
GaBr2 (mp-650841) | 0.6061 | 0.011 | 2 |
KBiS(ClO2)2 (mp-23645) | 0.5247 | 0.000 | 5 |
RbHoHS2O9 (mp-761809) | 0.4399 | 0.080 | 5 |
K2HoPWO8 (mp-565678) | 0.6184 | 0.000 | 5 |
K2YbMoPO8 (mp-565817) | 0.5960 | 0.003 | 5 |
CaGdTh(PO4)3 (mp-695308) | 0.6129 | 0.013 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Th P O |
Final Energy/Atom-7.3285 eV |
Corrected Energy-403.5540 eV
-403.5540 eV = -381.0807 eV (uncorrected energy) - 22.4733 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)