Ho16Tm4Ir11Ru
高熵材料 HEAMP-ID: mp-3295051 · Space group: P4 (#75)
Basic Information
Formula
Ho16Tm4Ir11Ru
MP-ID
mp-3295051
Elements
4
Sites
32
Density
12.5907
g/cm³
Volume
729.34
ų
Cell a
10.7336
Å
Cell b
10.7336
Å
Cell c
6.3306
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4
Point Group
4
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 8.24 | 10.7336 | 1.3 | (1,0,0) |
| 16.52 | 5.3668 | 4.8 | (2,0,0) |
| 23.26 | 3.8249 | 37.8 | (2,1,1) |
| 23.44 | 3.7949 | 5.3 | (2,2,0) |
| 28.19 | 3.1653 | 3.2 | (0,0,2) |
| 29.42 | 3.0360 | 15.7 | (1,0,2) |
| 29.87 | 2.9914 | 82.1 | (3,1,1) |
| 32.85 | 2.7264 | 24.9 | (2,0,2) |
| 33.26 | 2.6940 | 72.7 | (3,2,1) |
| 33.92 | 2.6425 | 78.7 | (2,1,2) |
| 35.48 | 2.5299 | 12.9 | (3,3,0) |
| 36.98 | 2.4307 | 2.5 | (2,2,2) |
| 37.35 | 2.4077 | 97.9 | (4,1,1) |
| 37.47 | 2.4001 | 100.0 | (4,2,0) |
| 37.95 | 2.3707 | 37.6 | (3,0,2) |
| 38.90 | 2.3149 | 63.1 | (3,1,2) |
| 40.18 | 2.2442 | 28.7 | (4,2,1) |
| 41.65 | 2.1686 | 20.8 | (3,2,2) |
| 42.97 | 2.1050 | 4.6 | (5,1,0) |
| 44.25 | 2.0469 | 28.8 | (4,0,2) |
| 44.57 | 2.0330 | 4.6 | (4,3,1) |
| 45.09 | 2.0106 | 1.6 | (4,1,2) |
| 45.92 | 1.9762 | 4.2 | (3,3,2) |
| 47.04 | 1.9318 | 46.1 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.91850
eV/atom
Energy/atom
-40.54235
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.5424
eV/atom
Volume/atom
22.79
ų
c/a Ratio
0.5898
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
Ho · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0819
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9947
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.830%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4677
smaller = more stable mixing
VEC
10.469
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7804
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295051
Reference Citation
The crystal structure and related material properties of Ho16Tm4Ir11Ru were obtained from the Materials Project database (MP-ID: mp-3295051, 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_Ho16Tm4Ir11Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73357796
_cell_length_b 10.73357796
_cell_length_c 6.33055651
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho16Tm4Ir11Ru
_chemical_formula_sum 'Ho16 Tm4 Ir11 Ru1'
_cell_volume 729.34148907
_cell_formula_units_Z 1
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 0.29207658 0.08644625 0.37974391 1.0
Ho Ho1 1 0.29269777 0.91309685 0.88287193 1.0
Ho Ho2 1 0.70730223 0.08690315 0.88287193 1.0
Ho Ho3 1 0.70792342 0.91355375 0.37974391 1.0
Ho Ho4 1 0.58690315 0.79269777 0.88287193 1.0
Ho Ho5 1 0.58644625 0.20792342 0.37974391 1.0
Ho Ho6 1 0.41355375 0.79207658 0.37974391 1.0
Ho Ho7 1 0.41309685 0.20730223 0.88287193 1.0
Ho Ho8 1 0.20933918 0.41178602 0.61941731 1.0
Ho Ho9 1 0.20940254 0.58749471 0.11876739 1.0
Ho Ho10 1 0.79059746 0.41250529 0.11876739 1.0
Ho Ho11 1 0.79066082 0.58821398 0.61941731 1.0
Ho Ho12 1 0.91250529 0.70940254 0.11876739 1.0
Ho Ho13 1 0.91178602 0.29066082 0.61941731 1.0
Ho Ho14 1 0.08821398 0.70933918 0.61941731 1.0
Ho Ho15 1 0.08749471 0.29059746 0.11876739 1.0
Tm Tm16 1 0.00000000 0.00000000 0.49813872 1.0
Tm Tm17 1 0.00000000 0.00000000 0.99807160 1.0
Tm Tm18 1 0.50000000 0.50000000 0.99807160 1.0
Tm Tm19 1 0.50000000 0.50000000 0.49813872 1.0
Ir Ir20 1 0.84817736 0.15293100 0.24940994 1.0
Ir Ir21 1 0.84804030 0.84777875 0.74927448 1.0
Ir Ir22 1 0.15195970 0.15222125 0.74927448 1.0
Ir Ir23 1 0.15182264 0.84706900 0.24940994 1.0
Ir Ir24 1 0.65222125 0.34804030 0.74927448 1.0
Ir Ir25 1 0.65293100 0.65182264 0.24940994 1.0
Ir Ir26 1 0.34706900 0.34817736 0.24940994 1.0
Ir Ir27 1 0.34777875 0.65195970 0.74927448 1.0
Ir Ir28 1 0.50000000 0.00000000 0.62882100 1.0
Ir Ir29 1 0.00000000 0.50000000 0.87463168 1.0
Ir Ir30 1 0.00000000 0.50000000 0.37502990 1.0
Ru Ru31 1 0.50000000 0.00000000 0.13115598 1.0
