Basic Information
Formula
Ho5Al2Ru3
MP-ID
mp-3296340
Elements
3
Sites
20
Density
9.0448
g/cm³
Volume
433.95
ų
Cell a
8.2607
Å
Cell b
8.2607
Å
Cell c
8.2607
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
I2_13
Point Group
23
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 |
|---|---|---|---|
| 13.13 | 6.7449 | 6.1 | (1,0,-1) |
| 18.60 | 4.7693 | 6.0 | (1,1,-1) |
| 22.84 | 3.8942 | 4.6 | (2,0,-1) |
| 26.43 | 3.3724 | 11.6 | (2,0,-2) |
| 26.43 | 3.3724 | 2.3 | (0,2,0) |
| 29.62 | 3.0164 | 25.5 | (2,1,-2) |
| 29.62 | 3.0164 | 20.8 | (2,-2,-1) |
| 32.52 | 2.7536 | 24.4 | (3,-1,-1) |
| 35.20 | 2.5493 | 100.0 | (3,0,-2) |
| 35.20 | 2.5493 | 2.8 | (0,2,1) |
| 37.72 | 2.3847 | 1.2 | (2,2,-2) |
| 40.11 | 2.2483 | 13.3 | (3,0,-3) |
| 42.38 | 2.1329 | 21.6 | (3,1,-3) |
| 42.38 | 2.1329 | 7.0 | (1,3,-1) |
| 44.55 | 2.0337 | 1.6 | (4,-1,-2) |
| 46.65 | 1.9471 | 5.6 | (4,0,-2) |
| 48.67 | 1.8707 | 6.2 | (4,0,-3) |
| 48.67 | 1.8707 | 9.2 | (3,-4,1) |
| 52.55 | 1.7415 | 26.5 | (4,1,-3) |
| 52.55 | 1.7415 | 4.6 | (1,-2,-3) |
| 54.41 | 1.6862 | 2.8 | (4,0,-4) |
| 56.23 | 1.6359 | 6.3 | (5,-1,-2) |
| 56.23 | 1.6359 | 3.7 | (2,-5,1) |
| 58.01 | 1.5898 | 2.6 | (5,-1,-3) |
Energy Properties
Formation Energy/atom
-0.55670
eV/atom
Energy/atom
-25.97116
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.9712
eV/atom
Volume/atom
21.70
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
0.0080
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ho · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5605
J/mol·K
Ω Parameter
7.2816
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.129%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4201
smaller = more stable mixing
VEC
8.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.158
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9372
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296340
Reference Citation
The crystal structure and related material properties of Ho5Al2Ru3 were obtained from the Materials Project database (MP-ID: mp-3296340, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ho5Al2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26074234
_cell_length_b 8.26074142
_cell_length_c 8.26074205
_cell_angle_alpha 109.47122458
_cell_angle_beta 109.47122233
_cell_angle_gamma 109.47122119
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5Al2Ru3
_chemical_formula_sum 'Ho10 Al4 Ru6'
_cell_volume 433.94555231
_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 0.78745449 0.78745449 0.78745449 1.0
Ho Ho1 1 0.31947655 0.56947655 0.75000000 1.0
Ho Ho2 1 0.75000000 0.31947655 0.56947655 1.0
Ho Ho3 1 0.56947655 0.75000000 0.31947655 1.0
Ho Ho4 1 0.71254551 0.50000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.71254551 0.50000000 1.0
Ho Ho6 1 0.50000000 0.00000000 0.71254551 1.0
Ho Ho7 1 0.25000000 0.18052345 0.93052345 1.0
Ho Ho8 1 0.93052345 0.25000000 0.18052345 1.0
Ho Ho9 1 0.18052345 0.93052345 0.25000000 1.0
Al Al10 1 0.41333081 0.41333081 0.41333081 1.0
Al Al11 1 0.08666919 0.50000000 1.00000000 1.0
Al Al12 1 1.00000000 0.08666919 0.50000000 1.0
Al Al13 1 0.50000000 1.00000000 0.08666919 1.0
Ru Ru14 1 0.87802145 0.12802145 0.75000000 1.0
Ru Ru15 1 0.75000000 0.87802145 0.12802145 1.0
Ru Ru16 1 0.12802145 0.75000000 0.87802145 1.0
Ru Ru17 1 0.25000000 0.62197855 0.37197855 1.0
Ru Ru18 1 0.37197855 0.25000000 0.62197855 1.0
Ru Ru19 1 0.62197855 0.37197855 0.25000000 1.0
