Hf2Be2SnIr5
High-Entropy Materials HEAMP-ID: mp-3296999 · Space group: P4/mbm (#127)
Basic Information
Formula
Hf2Be2SnIr5
MP-ID
mp-3296999
Elements
4
Sites
20
Density
16.5558
g/cm³
Volume
291.83
ų
Cell a
9.3297
Å
Cell b
9.3297
Å
Cell c
3.3527
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mbm
Point Group
4/mmm
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 |
|---|---|---|---|
| 26.59 | 3.3527 | 18.4 | (0,0,1) |
| 29.89 | 2.9889 | 2.0 | (1,1,1) |
| 30.29 | 2.9503 | 2.1 | (3,1,0) |
| 32.90 | 2.7225 | 5.5 | (2,0,1) |
| 34.31 | 2.6135 | 79.7 | (2,1,1) |
| 34.67 | 2.5876 | 20.1 | (3,2,0) |
| 38.28 | 2.3513 | 31.5 | (2,2,1) |
| 38.60 | 2.3324 | 8.2 | (4,0,0) |
| 39.84 | 2.2628 | 75.1 | (4,1,0) |
| 40.74 | 2.2149 | 100.0 | (3,1,1) |
| 41.04 | 2.1990 | 14.5 | (3,3,0) |
| 43.37 | 2.0862 | 35.7 | (4,2,0) |
| 44.21 | 2.0485 | 36.6 | (3,2,1) |
| 47.49 | 1.9147 | 8.6 | (4,0,1) |
| 48.54 | 1.8756 | 4.7 | (4,1,1) |
| 51.60 | 1.7713 | 6.8 | (4,2,1) |
| 52.84 | 1.7325 | 2.5 | (5,2,0) |
| 54.76 | 1.6764 | 25.1 | (0,0,2) |
| 55.74 | 1.6493 | 1.3 | (4,4,0) |
| 57.61 | 1.6000 | 6.4 | (5,3,0) |
| 60.12 | 1.5391 | 2.1 | (5,2,1) |
| 63.01 | 1.4752 | 4.3 | (6,2,0) |
| 64.53 | 1.4440 | 7.0 | (5,3,1) |
| 66.26 | 1.4106 | 14.3 | (6,0,1) |
Energy Properties
Formation Energy/atom
-0.87618
eV/atom
Energy/atom
-39.42835
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.4284
eV/atom
Volume/atom
14.59
ų
c/a Ratio
0.3594
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0040
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
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
1.2206
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1481
J/mol·K
Ω Parameter
0.5545
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.326%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3718
smaller = more stable mixing
VEC
6.100
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-40.874
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8805
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296999
Reference Citation
The crystal structure and related material properties of Hf2Be2SnIr5 were obtained from the Materials Project database (MP-ID: mp-3296999, 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_Hf2Be2SnIr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32970241
_cell_length_b 9.32970241
_cell_length_c 3.35271520
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Be2SnIr5
_chemical_formula_sum 'Hf4 Be4 Sn2 Ir10'
_cell_volume 291.83155290
_cell_formula_units_Z 2
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 0.17549615 0.67549615 0.00000000 1.0
Hf Hf1 1 0.32450385 0.17549615 0.00000000 1.0
Hf Hf2 1 0.82450385 0.32450385 0.00000000 1.0
Hf Hf3 1 0.67549615 0.82450385 0.00000000 1.0
Be Be4 1 0.37926608 0.87926608 0.00000000 1.0
Be Be5 1 0.12073392 0.37926608 0.00000000 1.0
Be Be6 1 0.87926608 0.62073392 0.00000000 1.0
Be Be7 1 0.62073392 0.12073392 0.00000000 1.0
Sn Sn8 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn9 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir10 1 0.21599966 0.92779311 0.50000000 1.0
Ir Ir11 1 0.92779311 0.78400034 0.50000000 1.0
Ir Ir12 1 0.42779311 0.71599966 0.50000000 1.0
Ir Ir13 1 0.57220689 0.28400034 0.50000000 1.0
Ir Ir14 1 0.71599966 0.57220689 0.50000000 1.0
Ir Ir15 1 0.28400034 0.42779311 0.50000000 1.0
Ir Ir16 1 0.07220689 0.21599966 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 0.78400034 0.07220689 0.50000000 1.0
