Basic Information
Formula
LuAl2Ni
MP-ID
mp-1025389
Elements
3
Sites
8
Density
7.1239
g/cm³
Volume
134.09
ų
Cell a
4.0173
Å
Cell b
5.3006
Å
Cell c
6.8044
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
112.27
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
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 |
|---|---|---|---|
| 18.08 | 4.9053 | 5.8 | (0,1,0) |
| 22.34 | 3.9791 | 24.3 | (0,1,1) |
| 23.94 | 3.7177 | 72.4 | (1,0,0) |
| 26.19 | 3.4022 | 54.6 | (0,0,2) |
| 27.34 | 3.2625 | 1.5 | (1,0,1) |
| 32.02 | 2.7956 | 10.3 | (0,1,2) |
| 35.39 | 2.5361 | 7.6 | (1,1,0) |
| 35.78 | 2.5099 | 100.0 | (1,0,2) |
| 37.86 | 2.3764 | 50.4 | (1,1,1) |
| 37.86 | 2.3764 | 50.4 | (1,-2,1) |
| 39.04 | 2.3073 | 55.8 | (0,2,1) |
| 43.98 | 2.0587 | 13.4 | (0,1,3) |
| 45.14 | 2.0087 | 28.1 | (2,-1,0) |
| 45.60 | 1.9895 | 3.1 | (0,2,2) |
| 50.93 | 1.7931 | 2.9 | (2,0,1) |
| 50.93 | 1.7931 | 2.9 | (2,-2,1) |
| 52.94 | 1.7297 | 15.9 | (2,-1,2) |
| 53.71 | 1.7067 | 5.3 | (1,2,1) |
| 53.71 | 1.7067 | 5.3 | (1,-3,1) |
| 53.90 | 1.7011 | 12.1 | (0,0,4) |
| 54.26 | 1.6907 | 15.3 | (1,1,3) |
| 54.26 | 1.6907 | 15.3 | (1,-2,3) |
| 55.16 | 1.6652 | 13.8 | (0,2,3) |
| 56.26 | 1.6351 | 1.4 | (0,3,0) |
Energy Properties
Formation Energy/atom
-0.69746
eV/atom
Energy/atom
-16.57890
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.5789
eV/atom
Volume/atom
16.76
ų
c/a Ratio
1.6938
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000
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
1.0845
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.528%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2265
smaller = more stable mixing
VEC
4.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025389
Reference Citation
The crystal structure and related material properties of LuAl2Ni were obtained from the Materials Project database (MP-ID: mp-1025389, 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_LuAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01732359
_cell_length_b 5.30058437
_cell_length_c 6.80435735
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.26870889
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAl2Ni
_chemical_formula_sum 'Lu2 Al4 Ni2'
_cell_volume 134.08650344
_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 0.43714075 0.87427950 0.25000000 1.0
Lu Lu1 1 0.56285925 0.12572050 0.75000000 1.0
Al Al2 1 0.15392985 0.30786071 0.05371786 1.0
Al Al3 1 0.84607015 0.69213929 0.94628214 1.0
Al Al4 1 0.84607015 0.69213929 0.55371786 1.0
Al Al5 1 0.15392985 0.30786071 0.44628214 1.0
Ni Ni6 1 0.71385648 0.42771296 0.25000000 1.0
Ni Ni7 1 0.28614352 0.57228704 0.75000000 1.0
