HfZr2Be2Ir5
高熵材料 HEAMP-ID: mp-3294209 · Space group: P4/mbm (#127)
Basic Information
Formula
HfZr2Be2Ir5
MP-ID
mp-3294209
Elements
4
Sites
20
Density
14.9534
g/cm³
Volume
297.62
ų
Cell a
9.4408
Å
Cell b
9.4408
Å
Cell c
3.3392
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 |
|---|---|---|---|
| 13.26 | 6.6757 | 6.2 | (1,1,0) |
| 18.80 | 4.7204 | 8.6 | (2,0,0) |
| 21.04 | 4.2221 | 5.8 | (2,1,0) |
| 26.70 | 3.3392 | 29.3 | (0,0,1) |
| 29.92 | 2.9864 | 8.5 | (1,1,1) |
| 29.93 | 2.9855 | 3.2 | (3,1,0) |
| 34.24 | 2.6191 | 47.1 | (2,1,1) |
| 34.25 | 2.6184 | 24.8 | (3,2,0) |
| 38.12 | 2.3607 | 33.0 | (2,2,1) |
| 38.13 | 2.3602 | 15.1 | (4,0,0) |
| 39.35 | 2.2897 | 54.8 | (4,1,0) |
| 40.53 | 2.2256 | 100.0 | (3,1,1) |
| 40.54 | 2.2252 | 5.3 | (3,3,0) |
| 42.84 | 2.1110 | 42.1 | (4,2,0) |
| 43.94 | 2.0605 | 35.2 | (3,2,1) |
| 47.15 | 1.9274 | 4.6 | (4,0,1) |
| 48.19 | 1.8884 | 16.1 | (4,1,1) |
| 49.21 | 1.8517 | 5.4 | (3,3,1) |
| 49.21 | 1.8515 | 2.3 | (5,1,0) |
| 51.19 | 1.7844 | 6.0 | (4,2,1) |
| 55.00 | 1.6696 | 22.0 | (0,0,2) |
| 55.02 | 1.6689 | 1.9 | (4,4,0) |
| 56.87 | 1.6191 | 4.8 | (5,3,0) |
| 62.19 | 1.4927 | 9.2 | (6,2,0) |
Energy Properties
Formation Energy/atom
-1.04068
eV/atom
Energy/atom
-37.15305
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.1531
eV/atom
Volume/atom
14.88
ų
c/a Ratio
0.3537
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0572
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000190
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
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
0.4307
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.056%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3996
smaller = more stable mixing
VEC
6.100
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-55.558
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-3294209
Reference Citation
The crystal structure and related material properties of HfZr2Be2Ir5 were obtained from the Materials Project database (MP-ID: mp-3294209, 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_HfZr2Be2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44083644
_cell_length_b 9.44083644
_cell_length_c 3.33917391
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZr2Be2Ir5
_chemical_formula_sum 'Hf2 Zr4 Be4 Ir10'
_cell_volume 297.61854280
_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 0.50000000 0.50000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr2 1 0.17517315 0.67517315 0.00000000 1.0
Zr Zr3 1 0.32482685 0.17517315 0.00000000 1.0
Zr Zr4 1 0.82482685 0.32482685 0.00000000 1.0
Zr Zr5 1 0.67517315 0.82482685 0.00000000 1.0
Be Be6 1 0.38087810 0.88087810 0.00000000 1.0
Be Be7 1 0.11912190 0.38087810 0.00000000 1.0
Be Be8 1 0.88087810 0.61912190 0.00000000 1.0
Be Be9 1 0.61912190 0.11912190 0.00000000 1.0
Ir Ir10 1 0.21615777 0.92794159 0.50000000 1.0
Ir Ir11 1 0.92794159 0.78384223 0.50000000 1.0
Ir Ir12 1 0.42794159 0.71615777 0.50000000 1.0
Ir Ir13 1 0.57205841 0.28384223 0.50000000 1.0
Ir Ir14 1 0.71615777 0.57205841 0.50000000 1.0
Ir Ir15 1 0.28384223 0.42794159 0.50000000 1.0
Ir Ir16 1 0.07205841 0.21615777 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 0.78384223 0.07205841 0.50000000 1.0
