Ho16Er(TmIr4)3
High-Entropy Materials HEAMP-ID: mp-3292859 · Space group: P-4 (#81)
Basic Information
Formula
Ho16Er(TmIr4)3
MP-ID
mp-3292859
Elements
4
Sites
32
Density
12.7621
g/cm³
Volume
731.19
ų
Cell a
10.7591
Å
Cell b
10.7591
Å
Cell c
6.3165
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-4
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 |
|---|---|---|---|
| 11.63 | 7.6078 | 2.4 | (1,1,0) |
| 16.48 | 5.3796 | 6.5 | (2,0,0) |
| 23.24 | 3.8276 | 34.8 | (2,1,1) |
| 23.39 | 3.8039 | 7.1 | (2,2,0) |
| 28.26 | 3.1583 | 2.5 | (0,0,2) |
| 29.48 | 3.0304 | 11.2 | (1,0,2) |
| 29.83 | 2.9954 | 78.2 | (3,1,1) |
| 32.89 | 2.7236 | 21.1 | (2,0,2) |
| 33.20 | 2.6981 | 65.2 | (3,2,1) |
| 33.95 | 2.6403 | 81.3 | (2,1,2) |
| 35.40 | 2.5360 | 10.1 | (3,3,0) |
| 37.00 | 2.4299 | 1.6 | (2,2,2) |
| 37.28 | 2.4118 | 89.4 | (4,1,1) |
| 37.38 | 2.4058 | 100.0 | (4,2,0) |
| 37.96 | 2.3702 | 38.5 | (3,0,2) |
| 38.91 | 2.3147 | 61.6 | (3,1,2) |
| 40.11 | 2.2483 | 26.8 | (4,2,1) |
| 41.64 | 2.1690 | 21.8 | (3,2,2) |
| 42.86 | 2.1100 | 5.3 | (5,1,0) |
| 44.23 | 2.0478 | 25.4 | (4,0,2) |
| 44.48 | 2.0369 | 4.0 | (5,0,1) |
| 45.07 | 2.0117 | 2.3 | (4,1,2) |
| 45.89 | 1.9774 | 3.7 | (3,3,2) |
| 47.11 | 1.9289 | 43.5 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.95239
eV/atom
Energy/atom
-41.38058
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.3806
eV/atom
Volume/atom
22.85
ų
c/a Ratio
0.5871
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0037
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ho · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0446
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6849
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.773%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4679
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
0.7535
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292859
Reference Citation
The crystal structure and related material properties of Ho16Er(TmIr4)3 were obtained from the Materials Project database (MP-ID: mp-3292859, 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_Ho16Er(TmIr4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75910625
_cell_length_b 10.75910625
_cell_length_c 6.31649748
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho16Er(TmIr4)3
_chemical_formula_sum 'Ho16 Er1 Tm3 Ir12'
_cell_volume 731.18743466
_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 0.29135243 0.08784662 0.38324516 1.0
Ho Ho1 1 0.29118979 0.91224521 0.88320200 1.0
Ho Ho2 1 0.70881021 0.08775479 0.88320200 1.0
Ho Ho3 1 0.70864757 0.91215338 0.38324516 1.0
Ho Ho4 1 0.58771038 0.79106984 0.88325127 1.0
Ho Ho5 1 0.58779875 0.20893747 0.38325829 1.0
Ho Ho6 1 0.41220125 0.79106253 0.38325829 1.0
Ho Ho7 1 0.41228962 0.20893016 0.88325127 1.0
Ho Ho8 1 0.20893747 0.41220125 0.61674171 1.0
Ho Ho9 1 0.20893016 0.58771038 0.11674873 1.0
Ho Ho10 1 0.79106984 0.41228962 0.11674873 1.0
Ho Ho11 1 0.79106253 0.58779875 0.61674171 1.0
Ho Ho12 1 0.91224521 0.70881021 0.11679800 1.0
Ho Ho13 1 0.91215338 0.29135243 0.61675484 1.0
Ho Ho14 1 0.08784662 0.70864757 0.61675484 1.0
Ho Ho15 1 0.08775479 0.29118979 0.11679800 1.0
Er Er16 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm17 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm18 1 0.50000000 0.50000000 0.00000000 1.0
Tm Tm19 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir20 1 0.84744152 0.15279199 0.24947867 1.0
Ir Ir21 1 0.84720801 0.84744152 0.75052133 1.0
Ir Ir22 1 0.15279199 0.15255848 0.75052133 1.0
Ir Ir23 1 0.15255848 0.84720801 0.24947867 1.0
Ir Ir24 1 0.65245515 0.34773847 0.74990477 1.0
Ir Ir25 1 0.65226153 0.65245515 0.25009523 1.0
Ir Ir26 1 0.34773847 0.34754485 0.25009523 1.0
Ir Ir27 1 0.34754485 0.65226153 0.74990477 1.0
Ir Ir28 1 0.50000000 0.00000000 0.12974911 1.0
Ir Ir29 1 0.50000000 0.00000000 0.62978282 1.0
Ir Ir30 1 0.00000000 0.50000000 0.87025089 1.0
Ir Ir31 1 0.00000000 0.50000000 0.37021718 1.0
