Basic Information
Formula
Ho3(AlNi3)2
MP-ID
mp-30791
Elements
3
Sites
22
Density
8.7089
g/cm³
Volume
343.56
ų
Cell a
7.6418
Å
Cell b
7.6418
Å
Cell c
7.6418
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
Im-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cI
Stability
Yes
Packing Fraction
0.6802
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 |
|---|---|---|---|
| 14.19 | 6.2399 | 1.9 | (0,0,1) |
| 14.19 | 6.2399 | 1.9 | (1,0,0) |
| 14.19 | 6.2399 | 1.9 | (0,1,0) |
| 14.19 | 6.2395 | 1.9 | (1,-1,0) |
| 14.19 | 6.2395 | 1.9 | (0,1,-1) |
| 14.19 | 6.2394 | 1.9 | (1,0,-1) |
| 20.13 | 4.4121 | 20.7 | (1,-1,1) |
| 20.13 | 4.4121 | 20.7 | (1,-1,-1) |
| 20.13 | 4.4121 | 20.7 | (1,1,-1) |
| 24.71 | 3.6027 | 11.7 | (1,0,1) |
| 24.71 | 3.6027 | 11.7 | (0,1,1) |
| 24.71 | 3.6027 | 11.7 | (1,1,0) |
| 24.71 | 3.6024 | 11.7 | (0,1,-2) |
| 24.71 | 3.6024 | 11.7 | (2,-1,0) |
| 24.71 | 3.6024 | 23.4 | (1,-2,0) |
| 24.71 | 3.6024 | 11.7 | (1,0,-2) |
| 24.71 | 3.6024 | 11.7 | (2,0,-1) |
| 24.71 | 3.6024 | 11.7 | (1,-2,1) |
| 24.71 | 3.6023 | 11.7 | (2,-1,-1) |
| 24.71 | 3.6023 | 11.7 | (1,1,-2) |
| 28.61 | 3.1199 | 12.2 | (0,0,2) |
| 28.61 | 3.1199 | 12.2 | (2,0,0) |
| 28.61 | 3.1199 | 12.2 | (0,2,0) |
| 28.61 | 3.1197 | 24.4 | (2,-2,0) |
Energy Properties
Formation Energy/atom
-0.57381
eV/atom
Energy/atom
-5.66154
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.2958
eV/atom
Volume/atom
15.62
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
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
Ni · 0.545
Element Family
3d-TM
Solute Fraction
0.455
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9949
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2718
J/mol·K
Ω Parameter
1.5025
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.393%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2913
smaller = more stable mixing
VEC
9.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.727
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9056
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30791
Reference Citation
The crystal structure and related material properties of Ho3(AlNi3)2 were obtained from the Materials Project database (MP-ID: mp-30791, 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_Ho3(AlNi3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64181588
_cell_length_b 7.64183184
_cell_length_c 7.64181863
_cell_angle_alpha 109.46970319
_cell_angle_beta 109.46873426
_cell_angle_gamma 109.46974727
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3(AlNi3)2
_chemical_formula_sum 'Ho6 Al4 Ni12'
_cell_volume 343.55655100
_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
Ho Ho0 1 0.29387386 -0.00000605 0.29387915 1.0
Ho Ho1 1 0.70611493 -0.00000714 0.70611914 1.0
Ho Ho2 1 0.70612649 0.70612501 0.00000008 1.0
Ho Ho3 1 0.29387538 0.29387670 0.00000336 1.0
Ho Ho4 1 0.00000262 0.70612891 0.70612447 1.0
Ho Ho5 1 0.00000599 0.29388181 0.29387536 1.0
Al Al6 1 0.00000161 -0.00000375 0.49999925 1.0
Al Al7 1 0.49999803 -0.00000179 -0.00000369 1.0
Al Al8 1 0.00000288 0.50000307 0.00000706 1.0
Al Al9 1 0.49999711 0.50000356 0.49999959 1.0
Ni Ni10 1 0.66558612 0.33441527 0.00000164 1.0
Ni Ni11 1 0.66558901 -0.00000083 0.33441071 1.0
Ni Ni12 1 -0.00000053 0.66558524 0.33441498 1.0
Ni Ni13 1 0.66881953 0.33440991 0.33440641 1.0
Ni Ni14 1 0.33118153 0.66558967 0.66559277 1.0
Ni Ni15 1 0.33440580 0.33440953 0.66881822 1.0
Ni Ni16 1 0.33440835 -0.00000220 0.66558701 1.0
Ni Ni17 1 0.66559274 0.66559130 0.33118186 1.0
Ni Ni18 1 0.00000553 0.33441733 0.66558741 1.0
Ni Ni19 1 0.33440453 0.66881198 0.33440729 1.0
Ni Ni20 1 0.33441240 0.66558343 -0.00000540 1.0
Ni Ni21 1 0.66559409 0.33118703 0.66559632 1.0
