Final Magnetic Moment-0.251 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-1.842 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.408 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. |
Density5.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToEuTl(MoO4)2 |
Band Gap0.023 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 MauguinP4/nnc [126] |
HallP 4 2 1n |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 306.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 202.8 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 40.6 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 173.6 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.8 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 306.9 |
| GaN (mp-804) | <1 1 0> | <1 1 1> | 287.5 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 324.6 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 40.6 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 202.8 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 294.3 |
| CdS (mp-672) | <1 0 1> | <1 0 1> | 294.3 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 184.2 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 324.6 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 245.6 |
| BN (mp-984) | <1 0 0> | <1 0 1> | 294.3 |
| BN (mp-984) | <1 1 0> | <1 0 1> | 294.3 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 121.7 |
| LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 260.4 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 260.4 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 260.4 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 220.7 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 284.0 |
| Al (mp-134) | <1 1 0> | <1 0 1> | 294.3 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 162.3 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 202.8 |
| CdTe (mp-406) | <1 1 0> | <1 1 0> | 260.4 |
| TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 306.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.3 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 284.0 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 202.8 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 40.6 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 284.0 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 202.8 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 220.7 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 202.8 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 173.6 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 260.4 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 220.7 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.3 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.3 |
| C (mp-66) | <1 1 1> | <0 0 1> | 202.8 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 220.7 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 284.0 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 202.8 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 324.6 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 202.8 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 81.1 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 202.8 |
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 |
|---|---|---|---|
| RbLa(MoO4)2 (mp-19687) | 0.1226 | 0.000 | 4 |
| PrTl(MoO4)2 (mp-19579) | 0.1233 | 0.005 | 4 |
| NdTl(MoO4)2 (mp-604498) | 0.0792 | 0.000 | 4 |
| RbPr(MoO4)2 (mp-565901) | 0.1034 | 0.000 | 4 |
| SmTl(MoO4)2 (mp-19640) | 0.0253 | 0.010 | 4 |
| InI2 (mp-29312) | 0.6272 | 0.000 | 2 |
| TlBr2 (mp-27398) | 0.7067 | 0.000 | 2 |
| InBr2 (mp-568108) | 0.6547 | 0.000 | 2 |
| GaCl2 (mp-568848) | 0.7252 | 0.000 | 2 |
| SmPS4 (mp-3897) | 0.5729 | 0.000 | 3 |
| YPS4 (mp-31266) | 0.5842 | 0.000 | 3 |
| TlFeBr4 (mp-29423) | 0.6475 | 0.000 | 3 |
| Ba(AlCl4)2 (mp-30023) | 0.6498 | 0.000 | 3 |
| GdAsO4 (mp-753976) | 0.6509 | 0.059 | 3 |
| KCaNd(PO4)2 (mp-676934) | 0.6816 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points6 |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Tl_d Eu Mo_pv O |
Final Energy/Atom-6.9426 eV |
Corrected Energy-191.9833 eV
-191.9833 eV = -166.6226 eV (uncorrected energy) - 14.1240 eV (MP Advanced Correction) - 11.2366 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)