Y3Ho2Bi2Ir
High-Entropy Materials HEAMP-ID: mp-3292366 · Space group: Pnma (#62)
Basic Information
Formula
Y3Ho2Bi2Ir
MP-ID
mp-3292366
Elements
4
Sites
32
Density
8.9200
g/cm³
Volume
898.59
ų
Cell a
8.0688
Å
Cell b
8.8749
Å
Cell c
12.5485
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 13.04 | 6.7868 | 10.2 | (1,0,1) |
| 14.12 | 6.2742 | 8.8 | (0,0,2) |
| 14.84 | 5.9702 | 1.9 | (1,1,0) |
| 20.01 | 4.4375 | 13.4 | (0,2,0) |
| 20.54 | 4.3251 | 2.5 | (1,1,2) |
| 22.03 | 4.0344 | 14.2 | (2,0,0) |
| 23.16 | 3.8408 | 17.2 | (2,0,1) |
| 23.96 | 3.7140 | 21.9 | (1,2,1) |
| 23.96 | 3.7135 | 61.7 | (1,0,3) |
| 24.57 | 3.6229 | 10.1 | (0,2,2) |
| 26.98 | 3.3051 | 8.9 | (1,2,2) |
| 28.15 | 3.1696 | 3.3 | (2,1,2) |
| 28.45 | 3.1371 | 2.5 | (0,0,4) |
| 30.22 | 2.9578 | 1.0 | (0,1,4) |
| 30.57 | 2.9239 | 67.5 | (1,0,4) |
| 30.79 | 2.9041 | 100.0 | (2,2,1) |
| 30.79 | 2.9038 | 23.3 | (2,0,3) |
| 31.41 | 2.8479 | 66.6 | (1,2,3) |
| 32.23 | 2.7775 | 21.7 | (1,3,0) |
| 32.23 | 2.7771 | 7.6 | (1,1,4) |
| 32.44 | 2.7598 | 1.5 | (2,1,3) |
| 33.03 | 2.7119 | 4.9 | (1,3,1) |
| 33.24 | 2.6956 | 76.4 | (2,2,2) |
| 33.49 | 2.6758 | 3.5 | (0,3,2) |
Energy Properties
Formation Energy/atom
-0.91279
eV/atom
Energy/atom
-37.92121
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.9212
eV/atom
Volume/atom
28.08
ų
c/a Ratio
1.5552
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.5871
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.003990
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.375
Element Family
4d-TM
Solute Fraction
0.625
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3209
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.9819
J/mol·K
Ω Parameter
0.9446
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.617%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4177
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.447
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9528
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292366
Reference Citation
The crystal structure and related material properties of Y3Ho2Bi2Ir were obtained from the Materials Project database (MP-ID: mp-3292366, 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_Y3Ho2Bi2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06878196
_cell_length_b 8.87493412
_cell_length_c 12.54844669
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Ho2Bi2Ir
_chemical_formula_sum 'Y12 Ho8 Bi8 Ir4'
_cell_volume 898.59311728
_cell_formula_units_Z 4
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
Y Y0 1 0.33801220 0.75000000 0.70667415 1.0
Y Y1 1 0.66198780 0.25000000 0.29332585 1.0
Y Y2 1 0.83801220 0.25000000 0.79332585 1.0
Y Y3 1 0.16198780 0.75000000 0.20667415 1.0
Y Y4 1 0.87291381 0.75000000 0.80765388 1.0
Y Y5 1 0.12708619 0.25000000 0.19234612 1.0
Y Y6 1 0.37291381 0.25000000 0.69234612 1.0
Y Y7 1 0.62708619 0.75000000 0.30765388 1.0
Y Y8 1 0.05715295 0.75000000 0.49887966 1.0
Y Y9 1 0.94284705 0.25000000 0.50112034 1.0
Y Y10 1 0.55715295 0.25000000 0.00112034 1.0
Y Y11 1 0.44284705 0.75000000 0.99887966 1.0
Ho Ho12 1 0.67165910 0.54201035 0.56654385 1.0
Ho Ho13 1 0.32834090 0.45798965 0.43345615 1.0
Ho Ho14 1 0.17165910 0.45798965 0.93345615 1.0
Ho Ho15 1 0.32834090 0.04201035 0.43345615 1.0
Ho Ho16 1 0.82834090 0.54201035 0.06654385 1.0
Ho Ho17 1 0.67165910 0.95798965 0.56654385 1.0
Ho Ho18 1 0.82834090 0.95798965 0.06654385 1.0
Ho Ho19 1 0.17165910 0.04201035 0.93345615 1.0
Bi Bi20 1 0.56291314 0.50901799 0.82747660 1.0
Bi Bi21 1 0.43708686 0.49098201 0.17252340 1.0
Bi Bi22 1 0.06291314 0.49098201 0.67252340 1.0
Bi Bi23 1 0.43708686 0.00901799 0.17252340 1.0
Bi Bi24 1 0.93708686 0.50901799 0.32747660 1.0
Bi Bi25 1 0.56291314 0.99098201 0.82747660 1.0
Bi Bi26 1 0.93708686 0.99098201 0.32747660 1.0
Bi Bi27 1 0.06291314 0.00901799 0.67252340 1.0
Ir Ir28 1 0.06991387 0.75000000 0.99091391 1.0
Ir Ir29 1 0.93008613 0.25000000 0.00908609 1.0
Ir Ir30 1 0.56991387 0.25000000 0.50908609 1.0
Ir Ir31 1 0.43008613 0.75000000 0.49091391 1.0
