material
Gd2MgS4
ID:
mp-38771
DOI:
10.17188/1207560
Final Magnetic Moment13.984 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.197 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.110 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. |
Density5.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGd2MgS4 |
Band Gap1.372 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 270.5 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 67.6 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 141.5 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 283.0 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 270.5 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 141.5 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 212.3 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 283.0 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 135.3 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 141.5 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 195.8 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 212.3 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 67.6 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 141.5 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 97.9 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 283.0 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 270.5 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 67.6 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 283.0 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 270.5 |
| Ag (mp-124) | <1 1 0> | <1 0 1> | 97.9 |
| Al (mp-134) | <1 0 0> | <1 0 1> | 97.9 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 141.5 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 212.3 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 135.3 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 283.0 |
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 202.9 |
| TeO2 (mp-2125) | <1 1 1> | <1 0 0> | 212.3 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 293.6 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 212.3 |
| MgO (mp-1265) | <1 0 0> | <1 0 1> | 293.6 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 283.0 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 283.0 |
| C (mp-66) | <1 1 0> | <1 0 1> | 195.8 |
| GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 283.0 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 135.3 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 141.5 |
| GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 67.6 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 283.0 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 202.9 |
| Mg (mp-153) | <1 1 0> | <1 0 0> | 141.5 |
| Mg (mp-153) | <1 1 1> | <0 0 1> | 270.5 |
| PbS (mp-21276) | <1 0 0> | <1 0 1> | 293.6 |
| PbS (mp-21276) | <1 1 0> | <1 0 0> | 212.3 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 270.5 |
| InP (mp-20351) | <1 0 0> | <1 0 0> | 70.8 |
| InP (mp-20351) | <1 1 0> | <1 0 1> | 97.9 |
| TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 283.0 |
| TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 135.3 |
| TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 141.5 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Gd2CdSe4 (mp-677132) | 0.0955 | 0.104 | 3 |
| Pr2CdSe4 (mp-35630) | 0.0982 | 0.095 | 3 |
| Nd2CdSe4 (mp-36821) | 0.0813 | 0.094 | 3 |
| Sm2CdSe4 (mp-38125) | 0.0780 | 0.105 | 3 |
| Ce2CdSe4 (mp-34175) | 0.1023 | 0.092 | 3 |
| La4Rh3 (mp-626) | 0.4806 | 0.000 | 2 |
| Pr4Ge3 (mp-570606) | 0.5158 | 0.000 | 2 |
| Hf3N4 (mp-11660) | 0.5422 | 0.069 | 2 |
| Pr4As3 (mp-2365) | 0.5308 | 0.020 | 2 |
| Ba3P2 (mp-32606) | 0.4382 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Mg_pv S |
Final Energy/Atom-8.4324 eV |
Corrected Energy-123.3616 eV
-123.3616 eV = -118.0539 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
User remarks:
- Ordering of Disordered Crystal
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)