Final Magnetic Moment56.000 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-3.216 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density7.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGd2TeO2 + SiO2 |
Band Gap0.624 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 MauguinPbcm [57] |
Hall-P 2c 2b |
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) | <1 1 0> | <0 1 1> | 248.4 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 177.6 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 222.0 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 355.1 |
| BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 279.6 |
| BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 165.6 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 133.2 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 239.2 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 177.6 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 273.7 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 69.9 |
| KCl (mp-23193) | <1 1 0> | <0 1 1> | 165.6 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 310.7 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 273.7 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 177.6 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 239.2 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 177.6 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 248.4 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 310.7 |
| CdS (mp-672) | <0 0 1> | <1 0 1> | 91.2 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 239.2 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 266.4 |
| GaN (mp-804) | <1 0 0> | <1 0 1> | 273.7 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 239.2 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 177.6 |
| SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 165.6 |
| KCl (mp-23193) | <1 0 0> | <0 1 0> | 279.6 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 355.1 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 355.1 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 44.4 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 222.0 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 239.2 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 266.4 |
| InAs (mp-20305) | <1 1 0> | <0 1 1> | 165.6 |
| Te2W (mp-22693) | <1 1 0> | <0 0 1> | 222.0 |
| Te2W (mp-22693) | <1 1 1> | <0 0 1> | 222.0 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 310.7 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 44.4 |
| TePb (mp-19717) | <1 1 0> | <0 1 1> | 248.4 |
| Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 279.6 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 222.0 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 355.1 |
| MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 133.2 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 310.7 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 355.1 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 133.2 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 222.0 |
| TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 209.7 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 133.2 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 248.4 |
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 |
|---|---|---|---|
| La2SiSeO4 (mp-17834) | 0.3043 | 0.000 | 4 |
| Nd2SiTeO4 (mp-18542) | 0.1525 | 0.000 | 4 |
| Pr2SiTeO4 (mp-17750) | 0.1984 | 0.000 | 4 |
| Ce2SiTeO4 (mp-542663) | 0.1970 | 0.030 | 4 |
| Sm2SiTeO4 (mp-6055) | 0.1015 | 0.000 | 4 |
| VCl4 (mp-570763) | 0.7410 | 0.000 | 2 |
| SiI2 (mp-541053) | 0.7410 | 0.024 | 2 |
| SiBr2 (mp-504902) | 0.6953 | 0.038 | 2 |
| OsO4 (mp-551905) | 0.7150 | 0.006 | 2 |
| SiI3 (mp-29109) | 0.6317 | 0.000 | 2 |
| Ce4(SiS4)3 (mp-680692) | 0.5891 | 0.035 | 3 |
| Pr4(GeS4)3 (mp-542269) | 0.6001 | 0.000 | 3 |
| Nd4(GeS4)3 (mp-560086) | 0.5955 | 0.000 | 3 |
| Ce4(GeS4)3 (mp-606703) | 0.5751 | 0.035 | 3 |
| La4(GeS4)3 (mp-650031) | 0.5704 | 0.007 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points12 |
U Values-- |
PseudopotentialsVASP PAW: O Si Te Gd |
Final Energy/Atom-9.9284 eV |
Corrected Energy-328.9444 eV
-328.9444 eV = -317.7077 eV (uncorrected energy) - 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)