material
La3CuGeSe7
ID:
mp-510011
DOI:
10.17188/1262811
Final Magnetic Moment-0.000 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-1.413 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. |
Density5.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.184 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 MauguinP63 [173] |
HallP 6c |
Point Group6 |
Crystal Systemhexagonal |
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
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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> | <0 0 1> | 100.8 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 116.0 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 267.9 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 133.9 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 267.9 |
| InAs (mp-20305) | <1 0 0> | <1 1 0> | 116.0 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 267.9 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 67.0 |
| Te2W (mp-22693) | <1 0 1> | <1 0 0> | 200.9 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 133.9 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 67.0 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 267.9 |
| TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 200.9 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 267.9 |
| C (mp-66) | <1 0 0> | <1 0 0> | 267.9 |
| C (mp-66) | <1 1 0> | <1 0 0> | 267.9 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 67.0 |
| LaF3 (mp-905) | <0 0 1> | <1 0 0> | 133.9 |
| LaF3 (mp-905) | <1 1 0> | <1 0 0> | 267.9 |
| PbSe (mp-2201) | <1 0 0> | <1 1 0> | 116.0 |
| PbSe (mp-2201) | <1 1 0> | <1 0 0> | 267.9 |
| NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 121.1 |
| NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 100.8 |
| SiC (mp-11714) | <0 0 1> | <1 0 0> | 67.0 |
| Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 267.9 |
| CdSe (mp-2691) | <1 0 0> | <1 1 0> | 116.0 |
| CdSe (mp-2691) | <1 1 0> | <1 0 0> | 267.9 |
| C (mp-48) | <0 0 1> | <1 0 0> | 200.9 |
| ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 200.9 |
| YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 200.9 |
| YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 200.9 |
| SiC (mp-8062) | <1 0 0> | <1 1 0> | 116.0 |
| SiC (mp-8062) | <1 1 0> | <1 0 0> | 133.9 |
| SiC (mp-8062) | <1 1 1> | <1 0 0> | 67.0 |
| CsI (mp-614603) | <1 1 1> | <0 0 1> | 100.8 |
| MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 116.0 |
| MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 200.9 |
| MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 267.9 |
| GaSb (mp-1156) | <1 0 0> | <1 1 0> | 116.0 |
| GaSb (mp-1156) | <1 1 0> | <1 0 0> | 267.9 |
| GaTe (mp-542812) | <0 0 1> | <1 1 0> | 232.0 |
| GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 232.0 |
| GaTe (mp-542812) | <1 0 0> | <1 0 0> | 133.9 |
| LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 232.0 |
| LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 133.9 |
| ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 116.0 |
| ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 267.9 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Tl4SnS4 (mp-5818) | 0.6718 | 0.000 | 3 |
| U3Cu2S7 (mp-619067) | 0.3921 | 0.000 | 3 |
| Ti(TlS)4 (mp-540939) | 0.6640 | 0.000 | 3 |
| Ti(TlSe)4 (mp-540940) | 0.6495 | 0.000 | 3 |
| U3Cu2Se7 (mp-541587) | 0.4176 | 0.000 | 3 |
| Pr3CuGeS7 (mp-556962) | 0.0719 | 0.000 | 4 |
| Nd3CuGeS7 (mp-554150) | 0.0642 | 0.000 | 4 |
| Ce3CuGeS7 (mp-558303) | 0.0727 | 0.000 | 4 |
| Nd3CuGeSe7 (mp-568954) | 0.0977 | 0.000 | 4 |
| Pr3CuGeSe7 (mp-571347) | 0.0627 | 0.000 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Cu_pv Ge_d Se |
Final Energy/Atom-5.4124 eV |
Corrected Energy-129.8984 eV
-129.8984 eV = -129.8984 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 627714
- 95026
Submitted by
User remarks:
- High pressure experimental phase
- Lanthanum copper germanium selenide (3/1/1/7)
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)