material
La5AgSe8
ID:
mp-33775
DOI:
10.17188/1206658
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 OrderingNon-magnetic |
Formation Energy / Atom-1.811 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density6.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa2Se3 + Ag + La10Se19 |
Band Gap1.423 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 MauguinI4 [82] |
HallI 4 |
Point Group4 |
Crystal Systemtetragonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 248.4 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 248.4 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 248.4 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.4 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.7 |
| KCl (mp-23193) | <1 1 0> | <1 0 1> | 116.3 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.4 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 82.8 |
| LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 248.4 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 81.7 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 248.4 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 163.4 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 81.7 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 116.3 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 234.2 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 81.7 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 116.3 |
| GaN (mp-804) | <0 0 1> | <1 1 1> | 142.8 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.7 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 82.8 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 117.1 |
| Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 142.8 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 165.6 |
| SiC (mp-7631) | <1 1 0> | <1 0 1> | 232.7 |
| LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 245.1 |
| MgO (mp-1265) | <1 1 0> | <1 0 1> | 232.7 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 116.3 |
| C (mp-66) | <1 0 0> | <1 0 0> | 165.6 |
| InSb (mp-20012) | <1 1 0> | <1 0 0> | 248.4 |
| PbSe (mp-2201) | <1 1 0> | <1 0 0> | 165.6 |
| Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 117.1 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 163.4 |
| Ga2O3 (mp-886) | <1 1 0> | <1 0 1> | 232.7 |
| CdSe (mp-2691) | <1 1 0> | <1 0 0> | 165.6 |
| C (mp-48) | <0 0 1> | <1 1 1> | 142.8 |
| NaCl (mp-22862) | <1 0 0> | <0 0 1> | 163.4 |
| YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 116.3 |
| YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 232.7 |
| YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 245.1 |
| Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 163.4 |
| MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 245.1 |
| GaSb (mp-1156) | <1 1 0> | <1 0 0> | 165.6 |
| Cu (mp-30) | <1 1 0> | <1 0 0> | 165.6 |
| GaTe (mp-542812) | <0 0 1> | <1 1 0> | 234.2 |
| GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 234.2 |
| Ge (mp-32) | <1 0 0> | <0 0 1> | 163.4 |
| Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 245.1 |
| Fe2O3 (mp-24972) | <1 1 1> | <1 0 0> | 248.4 |
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 |
|---|---|---|---|
| Ce5AgSe8 (mp-676143) | 0.0620 | 0.024 | 3 |
| Pr5AgS8 (mp-34486) | 0.0660 | 0.021 | 3 |
| Pr5AgSe8 (mp-35264) | 0.0506 | 0.018 | 3 |
| La5AgS8 (mp-37478) | 0.0653 | 0.024 | 3 |
| Sm5AgSe8 (mp-38805) | 0.0722 | 0.027 | 3 |
| Hf3N4 (mp-11660) | 0.3757 | 0.069 | 2 |
| Zr3N4 (mp-11661) | 0.3794 | 0.045 | 2 |
| Pr4As3 (mp-2365) | 0.3776 | 0.024 | 2 |
| Eu4As3 (mp-20995) | 0.3776 | 0.000 | 2 |
| La4As3 (mp-568959) | 0.3784 | 0.012 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag La Se |
Final Energy/Atom-5.7747 eV |
Corrected Energy-80.8463 eV
-80.8463 eV = -80.8463 eV (uncorrected energy)
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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)