material
LaNi5As3
ID:
mp-582126
DOI:
10.17188/1276948
Final Magnetic Moment0.013 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.590 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. |
Density8.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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 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) | <0 0 1> | <0 0 1> | 220.1 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 220.1 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 286.2 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 352.2 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 132.1 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 308.1 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 308.1 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 220.1 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 176.1 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 132.1 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 190.8 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 132.1 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 220.1 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 352.2 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 132.1 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 264.1 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 308.1 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 264.1 |
| GaSe (mp-1943) | <1 0 1> | <0 1 0> | 286.2 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 132.1 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 264.1 |
| TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 286.2 |
| TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 308.1 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 308.1 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 210.2 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 210.2 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 264.1 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 308.1 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 210.2 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 220.1 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 220.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 132.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 44.0 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 220.1 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 132.1 |
| Mg (mp-153) | <1 1 1> | <0 0 1> | 308.1 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 352.2 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 220.1 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 176.1 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 308.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 88.0 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 308.1 |
| GaSe (mp-1943) | <1 0 0> | <0 1 1> | 210.2 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 352.2 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 176.1 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 352.2 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 220.1 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 308.1 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 220.1 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 132.1 |
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 |
|---|---|---|---|
| LaCo5P3 (mp-9552) | 0.6286 | 0.000 | 3 |
| SrNi5As3 (mp-17396) | 0.6192 | 0.000 | 3 |
| UCo5Si3 (mp-541830) | 0.5487 | 0.018 | 3 |
| EuNi5As3 (mp-16838) | 0.6194 | 0.000 | 3 |
| YSi3Ni5 (mp-21661) | 0.6301 | 0.000 | 3 |
| Pu5Rh4 (mp-703) | 0.7251 | 0.471 | 2 |
| Mg2Si3 (mp-1073210) | 0.6494 | 0.307 | 2 |
| Mg3Si4 (mp-1075018) | 0.7447 | 0.223 | 2 |
| Mg3Si4 (mp-1074947) | 0.7358 | 0.214 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Ni_pv As |
Final Energy/Atom-5.9026 eV |
Corrected Energy-424.9848 eV
-424.9848 eV = -424.9848 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 414080
Submitted by
User remarks:
- Lanthanum nickel arsenide (1/5/3)
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)