LaNiAsO
High-Entropy Materials HEAMP-ID: mp-1079362 · Space group: P4/nmm (#129)
Basic Information
Formula
LaNiAsO
MP-ID
mp-1079362
Elements
4
Sites
8
Density
6.8345
g/cm³
Volume
140.20
ų
Cell a
4.1751
Å
Cell b
4.1751
Å
Cell c
8.0431
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.00 | 8.0431 | 2.6 | (0,0,1) |
| 22.10 | 4.0216 | 2.6 | (0,0,2) |
| 24.02 | 3.7056 | 12.2 | (1,0,1) |
| 30.27 | 2.9522 | 20.7 | (1,1,0) |
| 30.87 | 2.8964 | 100.0 | (1,0,2) |
| 32.30 | 2.7714 | 12.0 | (1,1,1) |
| 33.42 | 2.6810 | 6.5 | (0,0,3) |
| 37.80 | 2.3798 | 19.6 | (1,1,2) |
| 43.34 | 2.0875 | 38.9 | (2,0,0) |
| 45.09 | 2.0108 | 2.6 | (0,0,4) |
| 50.16 | 1.8188 | 3.4 | (2,1,1) |
| 50.37 | 1.8116 | 3.4 | (1,0,4) |
| 54.16 | 1.6935 | 40.5 | (2,1,2) |
| 55.28 | 1.6619 | 31.9 | (1,1,4) |
| 55.81 | 1.6471 | 6.1 | (2,0,3) |
| 61.81 | 1.5011 | 1.9 | (1,0,5) |
| 62.97 | 1.4761 | 12.3 | (2,2,0) |
| 64.33 | 1.4482 | 3.8 | (2,0,4) |
| 66.15 | 1.4125 | 1.9 | (1,1,5) |
| 68.59 | 1.3682 | 2.7 | (2,1,4) |
| 70.21 | 1.3405 | 1.8 | (0,0,6) |
| 71.45 | 1.3203 | 4.0 | (3,1,0) |
| 71.77 | 1.3152 | 8.6 | (3,0,2) |
| 72.56 | 1.3028 | 2.4 | (3,1,1) |
Energy Properties
Formation Energy/atom
-1.57228
eV/atom
Energy/atom
-6.65583
eV/atom
Energy above Hull
0.4524
eV/atom
Uncorrected Energy
-5.8488
eV/atom
Volume/atom
17.52
ų
c/a Ratio
1.9265
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.250
Element Family
Lanthanide
Solute Fraction
0.750
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3863
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.5257
J/mol·K
Ω Parameter
1.5620
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.869%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8404
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.500
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1079362
Reference Citation
The crystal structure and related material properties of LaNiAsO were obtained from the Materials Project database (MP-ID: mp-1079362, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_LaNiAsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17505000
_cell_length_b 4.17505000
_cell_length_c 8.04311300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNiAsO
_chemical_formula_sum 'La2 Ni2 As2 O2'
_cell_volume 140.19984456
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.85289600 1.0
La La1 1 0.50000000 0.00000000 0.14710400 1.0
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0
As As4 1 0.00000000 0.50000000 0.37240100 1.0
As As5 1 0.50000000 0.00000000 0.62759900 1.0
O O6 1 0.00000000 0.00000000 0.00000000 1.0
O O7 1 0.50000000 0.50000000 0.00000000 1.0
