Ho17Zr2InIr12
高熵材料 HEAMP-ID: mp-3293627 · Space group: P-4 (#81)
Basic Information
Formula
Ho17Zr2InIr12
MP-ID
mp-3293627
Elements
4
Sites
32
Density
12.4897
g/cm³
Volume
718.97
ų
Cell a
10.7387
Å
Cell b
10.7387
Å
Cell c
6.2346
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 |
|---|---|---|---|
| 11.65 | 7.5934 | 11.0 | (1,1,0) |
| 16.51 | 5.3693 | 2.7 | (2,0,0) |
| 23.38 | 3.8046 | 37.3 | (2,1,1) |
| 23.43 | 3.7967 | 2.3 | (2,2,0) |
| 26.24 | 3.3959 | 4.8 | (3,1,0) |
| 28.64 | 3.1173 | 6.2 | (0,0,2) |
| 29.85 | 2.9937 | 13.2 | (1,0,2) |
| 29.96 | 2.9822 | 90.0 | (3,1,1) |
| 30.00 | 2.9784 | 1.2 | (3,2,0) |
| 33.23 | 2.6959 | 16.8 | (2,0,2) |
| 33.34 | 2.6875 | 86.5 | (3,2,1) |
| 34.30 | 2.6148 | 97.7 | (2,1,2) |
| 34.43 | 2.6045 | 1.1 | (4,1,0) |
| 35.47 | 2.5311 | 8.1 | (3,3,0) |
| 37.32 | 2.4093 | 1.2 | (2,2,2) |
| 37.42 | 2.4032 | 100.0 | (4,1,1) |
| 37.45 | 2.4012 | 99.7 | (4,2,0) |
| 38.29 | 2.3508 | 41.4 | (3,0,2) |
| 39.23 | 2.2964 | 48.5 | (3,1,2) |
| 40.25 | 2.2408 | 28.6 | (4,2,1) |
| 41.95 | 2.1535 | 26.6 | (3,2,2) |
| 42.94 | 2.1060 | 11.5 | (5,1,0) |
| 44.54 | 2.0343 | 25.7 | (4,0,2) |
| 44.62 | 2.0306 | 3.7 | (5,0,1) |
Energy Properties
Formation Energy/atom
-0.94355
eV/atom
Energy/atom
-40.17396
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.1740
eV/atom
Volume/atom
22.47
ų
c/a Ratio
0.5806
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.4008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000560
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ho · 0.531
Element Family
Lanthanide
Solute Fraction
0.469
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9854
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1929
J/mol·K
Ω Parameter
3.2813
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.522%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4615
smaller = more stable mixing
VEC
9.563
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.230
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7108
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293627
Reference Citation
The crystal structure and related material properties of Ho17Zr2InIr12 were obtained from the Materials Project database (MP-ID: mp-3293627, 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_Ho17Zr2InIr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73868367
_cell_length_b 10.73868367
_cell_length_c 6.23458321
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho17Zr2InIr12
_chemical_formula_sum 'Ho17 Zr2 In1 Ir12'
_cell_volume 718.96793988
_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 0.28412046 0.08248633 0.38044376 1.0
Ho Ho1 1 0.29218943 0.91093810 0.88008016 1.0
Ho Ho2 1 0.70781057 0.08906190 0.88008016 1.0
Ho Ho3 1 0.71587954 0.91751367 0.38044376 1.0
Ho Ho4 1 0.58811925 0.78992955 0.88068742 1.0
Ho Ho5 1 0.58552927 0.21007967 0.37656345 1.0
Ho Ho6 1 0.41447073 0.78992033 0.37656345 1.0
Ho Ho7 1 0.41188075 0.21007045 0.88068742 1.0
Ho Ho8 1 0.21007967 0.41447073 0.62343655 1.0
Ho Ho9 1 0.21007045 0.58811925 0.11931258 1.0
Ho Ho10 1 0.78992955 0.41188075 0.11931258 1.0
Ho Ho11 1 0.78992033 0.58552927 0.62343655 1.0
Ho Ho12 1 0.91093810 0.70781057 0.11991984 1.0
Ho Ho13 1 0.91751367 0.28412046 0.61955624 1.0
Ho Ho14 1 0.08248633 0.71587954 0.61955624 1.0
Ho Ho15 1 0.08906190 0.29218943 0.11991984 1.0
Ho Ho16 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr17 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr18 1 0.50000000 0.50000000 0.50000000 1.0
In In19 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir20 1 0.84523163 0.15814363 0.24359294 1.0
Ir Ir21 1 0.84185637 0.84523163 0.75640706 1.0
Ir Ir22 1 0.15814363 0.15476837 0.75640706 1.0
Ir Ir23 1 0.15476837 0.84185637 0.24359294 1.0
Ir Ir24 1 0.64420973 0.35653641 0.74690300 1.0
Ir Ir25 1 0.64346359 0.64420973 0.25309700 1.0
Ir Ir26 1 0.35653641 0.35579027 0.25309700 1.0
Ir Ir27 1 0.35579027 0.64346359 0.74690300 1.0
Ir Ir28 1 0.50000000 0.00000000 0.12795075 1.0
Ir Ir29 1 0.50000000 0.00000000 0.62329464 1.0
Ir Ir30 1 0.00000000 0.50000000 0.87204925 1.0
Ir Ir31 1 0.00000000 0.50000000 0.37670536 1.0
