LaCoAsO
High-Entropy Materials HEAMP-ID: mp-1079008 · Space group: P4/nmm (#129)
Basic Information
Formula
LaCoAsO
MP-ID
mp-1079008
Elements
4
Sites
8
Density
6.9057
g/cm³
Volume
138.87
ų
Cell a
4.1052
Å
Cell b
4.1052
Å
Cell c
8.2404
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 |
|---|---|---|---|
| 10.74 | 8.2404 | 1.9 | (0,0,1) |
| 21.57 | 4.1202 | 2.0 | (0,0,2) |
| 24.22 | 3.6745 | 11.5 | (1,0,1) |
| 30.75 | 2.9081 | 100.0 | (1,0,2) |
| 30.80 | 2.9028 | 20.6 | (1,1,0) |
| 32.60 | 2.7468 | 6.2 | (0,0,3) |
| 32.71 | 2.7379 | 10.9 | (1,1,1) |
| 37.92 | 2.3730 | 19.4 | (1,1,2) |
| 43.95 | 2.0601 | 2.8 | (0,0,4) |
| 44.12 | 2.0526 | 35.8 | (2,0,0) |
| 49.50 | 1.8413 | 4.3 | (1,0,4) |
| 50.96 | 1.7920 | 3.1 | (2,1,1) |
| 54.63 | 1.6800 | 31.8 | (1,1,4) |
| 54.74 | 1.6770 | 38.8 | (2,1,2) |
| 55.92 | 1.6442 | 5.4 | (2,0,3) |
| 60.54 | 1.5294 | 1.8 | (1,0,5) |
| 64.04 | 1.4541 | 4.0 | (2,0,4) |
| 64.17 | 1.4514 | 11.2 | (2,2,0) |
| 65.08 | 1.4332 | 1.6 | (1,1,5) |
| 68.29 | 1.3734 | 2.1 | (0,0,6) |
| 68.45 | 1.3706 | 3.2 | (2,1,4) |
| 72.58 | 1.3024 | 5.3 | (1,0,6) |
| 72.83 | 1.2986 | 8.2 | (3,0,2) |
| 72.86 | 1.2982 | 3.9 | (3,1,0) |
Energy Properties
Formation Energy/atom
-1.73116
eV/atom
Energy/atom
-7.15303
eV/atom
Energy above Hull
0.2426
eV/atom
Uncorrected Energy
-6.5718
eV/atom
Volume/atom
17.36
ų
c/a Ratio
2.0073
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.2880
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.009270
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
2.2346
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.794%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8427
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.294
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-1079008
Reference Citation
The crystal structure and related material properties of LaCoAsO were obtained from the Materials Project database (MP-ID: mp-1079008, 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_LaCoAsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10517700
_cell_length_b 4.10517700
_cell_length_c 8.24037200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoAsO
_chemical_formula_sum 'La2 Co2 As2 O2'
_cell_volume 138.87068950
_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 0.85260900 1.0
La La1 1 0.50000000 0.00000000 0.14739100 1.0
Co Co2 1 0.00000000 0.00000000 0.50000000 1.0
Co Co3 1 0.50000000 0.50000000 0.50000000 1.0
As As4 1 0.00000000 0.50000000 0.36918000 1.0
As As5 1 0.50000000 0.00000000 0.63082000 1.0
O O6 1 0.00000000 0.00000000 0.00000000 1.0
O O7 1 0.50000000 0.50000000 0.00000000 1.0
