LuCuAs2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1079944 · Space group: P4/nmm (#129)
Basic Information
Formula
LuCuAs2
MP-ID
mp-1079944
Elements
3
Sites
8
Density
9.0482
g/cm³
Volume
142.54
ų
Cell a
3.8262
Å
Cell b
3.8262
Å
Cell c
9.7365
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 |
|---|---|---|---|
| 9.08 | 9.7365 | 1.4 | (0,0,1) |
| 18.22 | 4.8682 | 4.2 | (0,0,2) |
| 25.01 | 3.5611 | 26.5 | (1,0,1) |
| 29.70 | 3.0083 | 16.0 | (1,0,2) |
| 33.11 | 2.7056 | 6.2 | (1,1,0) |
| 34.40 | 2.6068 | 1.1 | (1,1,1) |
| 36.30 | 2.4750 | 26.7 | (1,0,3) |
| 36.93 | 2.4341 | 15.2 | (0,0,4) |
| 38.05 | 2.3649 | 100.0 | (1,1,2) |
| 44.09 | 2.0538 | 8.6 | (1,0,4) |
| 47.53 | 1.9131 | 33.4 | (2,0,0) |
| 51.31 | 1.7806 | 1.3 | (2,0,2) |
| 52.75 | 1.7355 | 15.9 | (1,0,5) |
| 54.44 | 1.6853 | 6.6 | (2,1,1) |
| 57.05 | 1.6143 | 5.0 | (2,1,2) |
| 61.24 | 1.5137 | 11.8 | (2,1,3) |
| 61.67 | 1.5041 | 13.3 | (2,0,4) |
| 62.13 | 1.4939 | 1.4 | (1,0,6) |
| 66.83 | 1.3999 | 5.0 | (2,1,4) |
| 67.28 | 1.3916 | 6.8 | (1,1,6) |
| 69.48 | 1.3528 | 10.5 | (2,2,0) |
| 72.28 | 1.3072 | 4.8 | (1,0,7) |
| 73.70 | 1.2854 | 11.7 | (2,1,5) |
| 75.12 | 1.2646 | 1.3 | (3,0,1) |
Energy Properties
Formation Energy/atom
-0.86469
eV/atom
Energy/atom
-20.45012
eV/atom
Energy above Hull
0.0037
eV/atom
Uncorrected Energy
-20.4501
eV/atom
Volume/atom
17.82
ų
c/a Ratio
2.5447
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
As · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.523%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3716
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.466
Family
As-rich Multi-Component
Matrix Element
As · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1079944
Reference Citation
The crystal structure and related material properties of LuCuAs2 were obtained from the Materials Project database (MP-ID: mp-1079944, 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_LuCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82623832
_cell_length_b 3.82623832
_cell_length_c 9.73647815
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCuAs2
_chemical_formula_sum 'Lu2 Cu2 As4'
_cell_volume 142.54301066
_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
Lu Lu0 1 -0.00000000 0.50000000 0.76501745 1.0
Lu Lu1 1 0.50000000 -0.00000000 0.23498255 1.0
Cu Cu2 1 -0.00000000 -0.00000000 0.50000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1.0
As As4 1 -0.00000000 -0.00000000 -0.00000000 1.0
As As5 1 0.50000000 0.50000000 0.00000000 1.0
As As6 1 0.50000000 -0.00000000 0.66351779 1.0
As As7 1 0.00000000 0.50000000 0.33648221 1.0
