U(NiAs)2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1078649 · Space group: P4/nmm (#129)
Basic Information
Formula
U(NiAs)2
MP-ID
mp-1078649
Elements
3
Sites
10
Density
10.5188
g/cm³
Volume
159.52
ų
Cell a
4.1576
Å
Cell b
4.1576
Å
Cell c
9.2287
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 |
|---|---|---|---|
| 19.24 | 4.6143 | 5.5 | (0,0,2) |
| 23.47 | 3.7907 | 32.7 | (1,0,1) |
| 30.40 | 2.9399 | 29.5 | (1,1,0) |
| 36.23 | 2.4794 | 100.0 | (1,1,2) |
| 36.33 | 2.4729 | 76.7 | (1,0,3) |
| 39.04 | 2.3072 | 7.8 | (0,0,4) |
| 43.54 | 2.0788 | 56.9 | (2,0,0) |
| 48.00 | 1.8954 | 2.6 | (2,0,2) |
| 50.04 | 1.8227 | 9.8 | (2,1,1) |
| 54.39 | 1.6870 | 24.5 | (1,0,5) |
| 57.96 | 1.5913 | 40.1 | (2,1,3) |
| 59.89 | 1.5444 | 9.2 | (2,0,4) |
| 63.26 | 1.4699 | 18.6 | (2,2,0) |
| 66.79 | 1.4006 | 1.2 | (2,2,2) |
| 68.46 | 1.3705 | 2.1 | (3,0,1) |
| 68.90 | 1.3629 | 15.0 | (1,1,6) |
| 71.80 | 1.3148 | 5.5 | (3,1,0) |
| 72.11 | 1.3099 | 21.7 | (2,1,5) |
| 75.14 | 1.2644 | 24.5 | (3,1,2) |
| 75.20 | 1.2636 | 9.5 | (3,0,3) |
| 75.68 | 1.2567 | 1.8 | (1,0,7) |
| 76.90 | 1.2397 | 4.7 | (2,2,4) |
| 83.87 | 1.1536 | 4.2 | (0,0,8) |
| 84.71 | 1.1442 | 2.7 | (3,2,1) |
Energy Properties
Formation Energy/atom
-0.44432
eV/atom
Energy/atom
-6.88271
eV/atom
Energy above Hull
0.0669
eV/atom
Uncorrected Energy
-6.8827
eV/atom
Volume/atom
15.95
ų
c/a Ratio
2.2197
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.4429
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002780
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.276%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2921
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.508
Family
Ni-rich Multi-Component
Matrix Element
Ni · 0.400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1078649
Reference Citation
The crystal structure and related material properties of U(NiAs)2 were obtained from the Materials Project database (MP-ID: mp-1078649, 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_U(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15761300
_cell_length_b 4.15761300
_cell_length_c 9.22864900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(NiAs)2
_chemical_formula_sum 'U2 Ni4 As4'
_cell_volume 159.52408122
_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
U U0 1 0.00000000 0.50000000 0.24819200 1.0
U U1 1 0.50000000 0.00000000 0.75180800 1.0
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.61910800 1.0
Ni Ni5 1 0.50000000 0.00000000 0.38089200 1.0
As As6 1 0.00000000 0.00000000 0.50000000 1.0
As As7 1 0.50000000 0.50000000 0.50000000 1.0
As As8 1 0.00000000 0.50000000 0.86885500 1.0
As As9 1 0.50000000 0.00000000 0.13114500 1.0
