Ho3TiAl11Ru4
高熵材料 HEAMP-ID: mp-3293613 · Space group: P-3m1 (#164)
Basic Information
Formula
Ho3TiAl11Ru4
MP-ID
mp-3293613
Elements
4
Sites
38
Density
6.5201
g/cm³
Volume
633.50
ų
Cell a
8.7834
Å
Cell b
8.7834
Å
Cell c
9.4818
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 14.93 | 5.9333 | 40.6 | (1,0,-1,1) |
| 20.22 | 4.3917 | 2.6 | (2,-1,-1,0) |
| 23.39 | 3.8033 | 8.2 | (2,0,-2,0) |
| 25.23 | 3.5299 | 66.4 | (2,0,-2,1) |
| 27.69 | 3.2218 | 9.6 | (2,-1,-1,2) |
| 30.12 | 2.9667 | 100.0 | (2,0,-2,2) |
| 30.63 | 2.9187 | 15.8 | (1,0,-1,3) |
| 31.11 | 2.8751 | 19.6 | (3,-1,-2,0) |
| 32.54 | 2.7514 | 1.3 | (3,-1,-2,1) |
| 35.40 | 2.5356 | 5.0 | (3,0,-3,0) |
| 36.55 | 2.4583 | 13.1 | (2,1,-3,2) |
| 36.55 | 2.4583 | 26.2 | (3,-1,-2,2) |
| 36.69 | 2.4495 | 11.4 | (3,0,-3,1) |
| 36.69 | 2.4495 | 22.9 | (3,-3,0,1) |
| 36.98 | 2.4308 | 68.1 | (2,0,-2,3) |
| 37.96 | 2.3705 | 39.4 | (0,0,0,4) |
| 40.34 | 2.2359 | 8.1 | (3,0,-3,2) |
| 40.34 | 2.2359 | 4.1 | (3,-3,0,2) |
| 41.11 | 2.1959 | 91.4 | (4,-2,-2,0) |
| 42.51 | 2.1268 | 1.6 | (2,1,-3,3) |
| 42.51 | 2.1268 | 3.1 | (3,-1,-2,3) |
| 45.07 | 2.0117 | 8.6 | (2,0,-2,4) |
| 45.52 | 1.9925 | 6.0 | (4,-2,-2,2) |
| 45.88 | 1.9778 | 15.0 | (3,0,-3,3) |
Energy Properties
Formation Energy/atom
-0.72328
eV/atom
Energy/atom
-15.84607
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.8461
eV/atom
Volume/atom
16.67
ų
c/a Ratio
1.0795
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.4176
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000660
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.579
Element Family
PostTransition-Noble
Solute Fraction
0.421
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0909
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0695
J/mol·K
Ω Parameter
1.3676
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.862%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3044
smaller = more stable mixing
VEC
5.368
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.717
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7869
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293613
Reference Citation
The crystal structure and related material properties of Ho3TiAl11Ru4 were obtained from the Materials Project database (MP-ID: mp-3293613, 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_Ho3TiAl11Ru4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78341784
_cell_length_b 8.78341765
_cell_length_c 9.48183182
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999700
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3TiAl11Ru4
_chemical_formula_sum 'Ho6 Ti2 Al22 Ru8'
_cell_volume 633.50488737
_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 0.19284274 0.38568648 0.25031832 1.0
Ho Ho1 1 0.80715726 0.61431352 0.74968168 1.0
Ho Ho2 1 0.61431352 0.80715726 0.25031832 1.0
Ho Ho3 1 0.38568648 0.19284274 0.74968168 1.0
Ho Ho4 1 0.19284274 0.80715726 0.25031832 1.0
Ho Ho5 1 0.80715726 0.19284274 0.74968168 1.0
Ti Ti6 1 0.33333300 0.66666700 0.99518029 1.0
Ti Ti7 1 0.66666700 0.33333300 0.00481971 1.0
Al Al8 1 0.66666700 0.33333300 0.51751760 1.0
Al Al9 1 0.33333300 0.66666700 0.48248240 1.0
Al Al10 1 0.16216026 0.32432052 0.57587853 1.0
Al Al11 1 0.83783974 0.67567948 0.42412147 1.0
Al Al12 1 0.67567948 0.83783974 0.57587853 1.0
Al Al13 1 0.84074353 0.68148507 0.07888144 1.0
Al Al14 1 0.32432052 0.16216026 0.42412147 1.0
Al Al15 1 0.15925647 0.31851493 0.92111856 1.0
Al Al16 1 0.16216026 0.83783974 0.57587853 1.0
Al Al17 1 0.31851493 0.15925647 0.07888144 1.0
Al Al18 1 0.83783974 0.16216026 0.42412147 1.0
Al Al19 1 0.68148507 0.84074353 0.92111856 1.0
Al Al20 1 0.84074353 0.15925647 0.07888144 1.0
Al Al21 1 0.15925647 0.84074353 0.92111856 1.0
Al Al22 1 0.56104263 0.12208526 0.25290026 1.0
Al Al23 1 0.43895737 0.87791474 0.74709974 1.0
Al Al24 1 0.87791474 0.43895737 0.25290026 1.0
Al Al25 1 0.12208526 0.56104263 0.74709974 1.0
Al Al26 1 0.56104263 0.43895737 0.25290026 1.0
Al Al27 1 0.43895737 0.56104263 0.74709974 1.0
Al Al28 1 0.00000000 0.00000000 0.25069928 1.0
Al Al29 1 0.00000000 0.00000000 0.74930072 1.0
Ru Ru30 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru31 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru32 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru33 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru34 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru35 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru36 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru37 1 0.00000000 0.00000000 0.50000000 1.0
