Final Magnetic Moment-0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-1.278 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.067 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%)
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 300.2 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 300.2 |
| LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 120.1 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 180.1 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 240.1 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 180.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 180.1 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 237.9 |
| GaN (mp-804) | <1 1 1> | <0 1 1> | 298.4 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 300.2 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 60.0 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 180.1 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 180.1 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 240.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 136.0 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 251.5 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 237.9 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 198.9 |
| TePb (mp-19717) | <1 0 0> | <0 1 1> | 298.4 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 60.0 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 300.2 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 180.1 |
| GaSe (mp-1943) | <1 1 0> | <0 0 1> | 120.1 |
| GaSe (mp-1943) | <1 1 1> | <0 1 0> | 237.9 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 317.2 |
| LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 125.8 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 298.4 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 180.1 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 300.2 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 99.5 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 180.1 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 180.1 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 99.5 |
| CdTe (mp-406) | <1 0 0> | <0 1 1> | 298.4 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 60.0 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 300.2 |
| TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 136.0 |
| TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 136.0 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 300.2 |
| LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 125.8 |
| TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 298.4 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 110.5 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 300.2 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 60.0 |
| TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 237.9 |
| CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 240.1 |
| TiO2 (mp-390) | <1 0 0> | <0 1 1> | 298.4 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 180.1 |
| CsI (mp-614603) | <1 1 0> | <0 0 1> | 180.1 |
| MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 300.2 |
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 |
|---|---|---|---|
| SrTlPS4 (mp-17090) | 0.3404 | 0.000 | 4 |
| EuKPS4 (mp-628735) | 0.3970 | 0.000 | 4 |
| EuKAsS4 (mp-867419) | 0.4176 | 0.000 | 4 |
| EuKPSe4 (mp-10382) | 0.3467 | 0.000 | 4 |
| TlPPbS4 (mp-510646) | 0.2902 | 0.000 | 4 |
| K2ZnCl4 (mp-647575) | 0.6518 | 0.002 | 3 |
| Sr(AlCl4)2 (mp-568995) | 0.5861 | 0.000 | 3 |
| Eu2SiS4 (mp-22504) | 0.6302 | 0.000 | 3 |
| Sr(AlCl4)2 (mp-30024) | 0.6511 | 0.000 | 3 |
| Ba2SiSe4 (mp-14447) | 0.5964 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: Eu Tl_d P S |
Final Energy/Atom-5.8407 eV |
Corrected Energy-174.1553 eV
-174.1553 eV = -163.5400 eV (uncorrected energy) - 10.6154 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)