material
Li5SiAs3
ID:
mp-38407
DOI:
10.17188/1207520
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 OrderingUnknown |
Formation Energy / Atom-0.520 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density2.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiAs2 + SiAs + Li3As |
Band Gap0.000 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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.
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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] |
|---|---|---|---|
| AlN (mp-661) | <1 1 0> | <1 0 0> | 308.4 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 308.4 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 108.3 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 257.0 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 205.6 |
| CdS (mp-672) | <0 0 1> | <1 0 -1> | 241.3 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 205.6 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 308.4 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 154.2 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 240.6 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 154.2 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 257.0 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 240.6 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 308.4 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 205.6 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 205.6 |
| SiC (mp-7631) | <1 1 0> | <1 0 0> | 154.2 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 216.2 |
| MgO (mp-1265) | <1 0 0> | <1 0 1> | 108.1 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 51.4 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 154.2 |
| Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 154.2 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 257.0 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 205.6 |
| C (mp-66) | <1 1 0> | <1 0 0> | 308.4 |
| Mg (mp-153) | <1 0 1> | <1 0 0> | 205.6 |
| Mg (mp-153) | <1 1 0> | <1 0 0> | 308.4 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 239.8 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 1> | 153.0 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 1> | 153.0 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 51.4 |
| InAs (mp-20305) | <1 1 1> | <1 0 0> | 257.0 |
| PbS (mp-21276) | <1 0 0> | <1 0 1> | 108.1 |
| PbS (mp-21276) | <1 1 0> | <1 0 0> | 51.4 |
| PbS (mp-21276) | <1 1 1> | <1 0 0> | 257.0 |
| Te2W (mp-22693) | <0 0 1> | <0 1 1> | 134.8 |
| InP (mp-20351) | <1 0 0> | <1 0 1> | 108.1 |
| InP (mp-20351) | <1 1 0> | <1 0 0> | 51.4 |
| InP (mp-20351) | <1 1 1> | <1 0 0> | 257.0 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 240.6 |
| GaSe (mp-1943) | <1 1 0> | <0 0 1> | 240.6 |
| Ni (mp-23) | <1 0 0> | <1 0 0> | 257.0 |
| Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 257.0 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 205.6 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 216.6 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 102.8 |
| MgO (mp-1265) | <1 1 1> | <1 0 0> | 257.0 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 240.6 |
| C (mp-66) | <1 0 0> | <1 1 1> | 153.0 |
| C (mp-66) | <1 1 1> | <1 0 0> | 257.0 |
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 |
|---|---|---|---|
| K2Sn (mp-1021516) | 0.6720 | 0.268 | 2 |
| Al2Cu (mp-985806) | 0.7124 | 0.000 | 2 |
| UO2 (mp-1597) | 0.6800 | 0.000 | 2 |
| PbF2 (mp-685150) | 0.5798 | 0.003 | 2 |
| Cs2Se (mp-1011695) | 0.6511 | 0.000 | 2 |
| ZnCoF4 (mvc-3380) | 0.4243 | 0.104 | 3 |
| YZr5O12 (mp-676515) | 0.4223 | 0.082 | 3 |
| LaZr9O20 (mp-675563) | 0.4290 | 0.100 | 3 |
| Li5GeAs3 (mp-675964) | 0.2094 | 0.023 | 3 |
| Li5SnP3 (mp-675621) | 0.3227 | 0.013 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points48 |
U Values-- |
PseudopotentialsVASP PAW: As Li_sv Si |
Final Energy/Atom-3.7362 eV |
Corrected Energy-67.2515 eV
-67.2515 eV = -67.2515 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
Submitted by
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)