material
NdAs
ID:
mp-1009230
DOI:
10.17188/1325594
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-1.078 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.430 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. |
Density7.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNdAs |
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 MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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] |
|---|---|---|---|
| C (mp-48) | <0 0 1> | <1 0 1> | 118.4 |
| C (mp-48) | <1 0 0> | <1 0 0> | 140.0 |
| C (mp-48) | <1 0 1> | <1 1 0> | 162.0 |
| C (mp-48) | <1 1 0> | <1 0 0> | 101.8 |
| C (mp-48) | <1 1 1> | <1 0 0> | 101.8 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 75.4 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 72.0 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.4 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 75.4 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 78.9 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 177.6 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 54.0 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 165.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.2 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 126.0 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 157.9 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 135.8 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 190.9 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 75.4 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 276.3 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 177.6 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 54.0 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 140.0 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 47.0 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 216.3 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 127.3 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 178.2 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 93.9 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 90.0 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 54.0 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 190.9 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 114.5 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.3 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 286.6 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.4 |
| InAs (mp-20305) | <1 1 0> | <1 0 1> | 276.3 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 135.8 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 190.9 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 135.8 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 114.5 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 114.5 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 75.4 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 150.8 |
| InP (mp-20351) | <1 1 1> | <1 1 1> | 305.3 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 152.7 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 271.5 |
| Te2W (mp-22693) | <0 1 1> | <1 1 0> | 234.0 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 301.7 |
| CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 152.7 |
| CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 187.9 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| PrAs (mp-1009583) | 0.1093 | 0.421 | 2 |
| NdSb (mp-1213) | 0.0558 | 0.259 | 2 |
| LaSb (mp-10177) | 0.0501 | 0.224 | 2 |
| SmAs (mp-1009814) | 0.1350 | 0.451 | 2 |
| PrSb (mp-1644) | 0.1058 | 0.251 | 2 |
| Pa (mp-62) | 0.4707 | 0.023 | 1 |
| Hg (mp-569289) | 0.3650 | 0.008 | 1 |
| Sn (mp-55) | 0.0222 | 0.055 | 1 |
| Pr (mp-568938) | 0.2929 | 0.093 | 1 |
| Rb (mp-639755) | 0.4030 | 0.005 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points75 |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 As |
Final Energy/Atom-5.7901 eV |
Corrected Energy-11.5803 eV
-11.5803 eV = -11.5803 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
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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)