Ho3Al12FeRu3
High-Entropy Materials HEAMP-ID: mp-3293149 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ho3Al12FeRu3
MP-ID
mp-3293149
Elements
4
Sites
38
Density
6.2843
g/cm³
Volume
622.35
ų
Cell a
8.7296
Å
Cell b
8.7296
Å
Cell c
9.4300
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 11.71 | 7.5601 | 5.9 | (1,-1,0,0) |
| 11.71 | 7.5601 | 2.9 | (1,0,-1,0) |
| 15.02 | 5.8985 | 67.3 | (1,0,-1,1) |
| 18.82 | 4.7150 | 1.6 | (0,0,0,2) |
| 20.35 | 4.3648 | 13.5 | (2,-1,-1,0) |
| 22.22 | 4.0007 | 1.4 | (1,0,-1,2) |
| 23.54 | 3.7800 | 7.6 | (2,0,-2,0) |
| 25.39 | 3.5086 | 94.6 | (2,0,-2,1) |
| 27.85 | 3.2030 | 3.2 | (2,-1,-1,2) |
| 30.31 | 2.9493 | 42.7 | (0,2,-2,2) |
| 30.31 | 2.9493 | 85.3 | (2,0,-2,2) |
| 30.81 | 2.9025 | 24.0 | (1,0,-1,3) |
| 31.30 | 2.8574 | 23.1 | (3,-1,-2,0) |
| 32.75 | 2.7347 | 1.5 | (3,-1,-2,1) |
| 35.63 | 2.5200 | 13.9 | (3,0,-3,0) |
| 36.78 | 2.4437 | 13.2 | (1,-3,2,2) |
| 36.78 | 2.4437 | 66.0 | (3,-1,-2,2) |
| 36.92 | 2.4346 | 57.3 | (3,0,-3,1) |
| 37.20 | 2.4169 | 100.0 | (2,0,-2,3) |
| 38.17 | 2.3575 | 52.8 | (0,0,0,4) |
| 40.06 | 2.2506 | 3.1 | (1,0,-1,4) |
| 40.59 | 2.2225 | 7.1 | (3,-3,0,2) |
| 40.59 | 2.2225 | 3.6 | (3,0,-3,2) |
| 41.37 | 2.1824 | 38.0 | (2,-4,2,0) |
Energy Properties
Formation Energy/atom
-0.65696
eV/atom
Energy/atom
-14.87360
eV/atom
Energy above Hull
0.0008
eV/atom
Uncorrected Energy
-14.8736
eV/atom
Volume/atom
16.38
ų
c/a Ratio
1.0802
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.6702
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.005900
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.632
Element Family
PostTransition-Noble
Solute Fraction
0.368
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0281
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5476
J/mol·K
Ω Parameter
2.1001
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.262%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2798
smaller = more stable mixing
VEC
5.316
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.577
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7416
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293149
Reference Citation
The crystal structure and related material properties of Ho3Al12FeRu3 were obtained from the Materials Project database (MP-ID: mp-3293149, 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_Ho3Al12FeRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72960241
_cell_length_b 8.72960315
_cell_length_c 9.43001276
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000095
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3Al12FeRu3
_chemical_formula_sum 'Ho6 Al24 Fe2 Ru6'
_cell_volume 622.34595713
_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 0.19513290 0.39026380 0.25000000 1.0
Ho Ho1 1 0.80486710 0.60973620 0.75000000 1.0
Ho Ho2 1 0.60973620 0.80486710 0.25000000 1.0
Ho Ho3 1 0.39026380 0.19513290 0.75000000 1.0
Ho Ho4 1 0.19513290 0.80486710 0.25000000 1.0
Ho Ho5 1 0.80486710 0.19513290 0.75000000 1.0
Al Al6 1 0.33333300 0.66666700 0.00767121 1.0
Al Al7 1 0.66666700 0.33333300 0.99232879 1.0
Al Al8 1 0.66666700 0.33333300 0.50767121 1.0
Al Al9 1 0.33333300 0.66666700 0.49232879 1.0
Al Al10 1 0.16013060 0.32026120 0.57616329 1.0
Al Al11 1 0.83986940 0.67973880 0.42383671 1.0
Al Al12 1 0.67973880 0.83986940 0.57616329 1.0
Al Al13 1 0.83986940 0.67973880 0.07616329 1.0
Al Al14 1 0.32026120 0.16013060 0.42383671 1.0
Al Al15 1 0.16013060 0.32026120 0.92383671 1.0
Al Al16 1 0.16013060 0.83986940 0.57616329 1.0
Al Al17 1 0.32026120 0.16013060 0.07616329 1.0
Al Al18 1 0.83986940 0.16013060 0.42383671 1.0
Al Al19 1 0.67973880 0.83986940 0.92383671 1.0
Al Al20 1 0.83986940 0.16013060 0.07616329 1.0
Al Al21 1 0.16013060 0.83986940 0.92383671 1.0
Al Al22 1 0.56105002 0.12210203 0.25000000 1.0
Al Al23 1 0.43894998 0.87789797 0.75000000 1.0
Al Al24 1 0.87789797 0.43894998 0.25000000 1.0
Al Al25 1 0.12210203 0.56105002 0.75000000 1.0
Al Al26 1 0.56105002 0.43894998 0.25000000 1.0
Al Al27 1 0.43894998 0.56105002 0.75000000 1.0
Al Al28 1 0.00000000 0.00000000 0.25000000 1.0
Al Al29 1 0.00000000 0.00000000 0.75000000 1.0
Fe Fe30 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe31 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru32 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru33 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru34 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru35 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru36 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru37 1 0.50000000 0.50000000 0.50000000 1.0
