Hf5Be4SnIr10
High-Entropy Materials HEAMP-ID: mp-3294231 · Space group: P4/m (#83)
Basic Information
Formula
Hf5Be4SnIr10
MP-ID
mp-3294231
Elements
4
Sites
20
Density
16.8560
g/cm³
Volume
292.52
ų
Cell a
9.3516
Å
Cell b
9.3516
Å
Cell c
3.3450
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
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 |
|---|---|---|---|
| 9.46 | 9.3516 | 1.2 | (1,0,0) |
| 26.65 | 3.3450 | 14.8 | (0,0,1) |
| 29.94 | 2.9848 | 3.1 | (1,1,1) |
| 32.92 | 2.7205 | 3.4 | (2,0,1) |
| 34.33 | 2.6122 | 73.1 | (2,1,1) |
| 34.58 | 2.5937 | 18.9 | (3,2,0) |
| 38.28 | 2.3515 | 31.6 | (2,2,1) |
| 38.51 | 2.3379 | 8.4 | (4,0,0) |
| 39.74 | 2.2681 | 69.1 | (4,1,0) |
| 40.73 | 2.2155 | 100.0 | (3,1,1) |
| 40.94 | 2.2042 | 12.0 | (3,3,0) |
| 43.27 | 2.0911 | 36.0 | (4,2,0) |
| 44.19 | 2.0497 | 33.5 | (3,2,1) |
| 47.45 | 1.9162 | 6.6 | (4,0,1) |
| 48.49 | 1.8772 | 4.5 | (4,1,1) |
| 51.54 | 1.7731 | 4.8 | (4,2,1) |
| 52.71 | 1.7366 | 2.3 | (5,2,0) |
| 54.90 | 1.6725 | 23.6 | (0,0,2) |
| 55.59 | 1.6531 | 1.5 | (4,4,0) |
| 57.46 | 1.6038 | 6.7 | (5,3,0) |
| 60.03 | 1.5412 | 2.1 | (5,2,1) |
| 62.85 | 1.4786 | 4.6 | (6,2,0) |
| 64.43 | 1.4462 | 7.2 | (5,3,1) |
| 66.14 | 1.4128 | 14.0 | (6,0,1) |
Energy Properties
Formation Energy/atom
-0.97246
eV/atom
Energy/atom
-40.54490
eV/atom
Energy above Hull
0.0002
eV/atom
Uncorrected Energy
-40.5449
eV/atom
Volume/atom
14.63
ų
c/a Ratio
0.3577
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0511
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000170
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1648
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6843
J/mol·K
Ω Parameter
0.4788
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.615%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3911
smaller = more stable mixing
VEC
6.100
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-47.188
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8402
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294231
Reference Citation
The crystal structure and related material properties of Hf5Be4SnIr10 were obtained from the Materials Project database (MP-ID: mp-3294231, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Hf5Be4SnIr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35158767
_cell_length_b 9.35158767
_cell_length_c 3.34494588
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5Be4SnIr10
_chemical_formula_sum 'Hf5 Be4 Sn1 Ir10'
_cell_volume 292.52284866
_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
Hf Hf0 1 0.17542265 0.67470277 0.00000000 1.0
Hf Hf1 1 0.32529723 0.17542265 0.00000000 1.0
Hf Hf2 1 0.82457735 0.32529723 0.00000000 1.0
Hf Hf3 1 0.67470277 0.82457735 0.00000000 1.0
Hf Hf4 1 0.00000000 0.00000000 0.00000000 1.0
Be Be5 1 0.37914156 0.87935344 0.00000000 1.0
Be Be6 1 0.12064656 0.37914156 0.00000000 1.0
Be Be7 1 0.87935344 0.62085844 0.00000000 1.0
Be Be8 1 0.62085844 0.12064656 0.00000000 1.0
Sn Sn9 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir10 1 0.21573885 0.92821340 0.50000000 1.0
Ir Ir11 1 0.92821340 0.78426115 0.50000000 1.0
Ir Ir12 1 0.42701253 0.71549153 0.50000000 1.0
Ir Ir13 1 0.57298747 0.28450847 0.50000000 1.0
Ir Ir14 1 0.71549153 0.57298747 0.50000000 1.0
Ir Ir15 1 0.28450847 0.42701253 0.50000000 1.0
Ir Ir16 1 0.07178660 0.21573885 0.50000000 1.0
Ir Ir17 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir18 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir19 1 0.78426115 0.07178660 0.50000000 1.0
