Hf2TiBe2Ir5
高熵材料 HEAMP-ID: mp-3294162 · Space group: P4/mbm (#127)
Basic Information
Formula
Hf2TiBe2Ir5
MP-ID
mp-3294162
Elements
4
Sites
20
Density
16.2675
g/cm³
Volume
282.54
ų
Cell a
9.3025
Å
Cell b
9.3025
Å
Cell c
3.2650
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 |
|---|---|---|---|
| 13.46 | 6.5779 | 2.9 | (1,1,0) |
| 19.08 | 4.6513 | 1.9 | (2,0,0) |
| 27.32 | 3.2650 | 28.5 | (0,0,1) |
| 30.39 | 2.9417 | 10.6 | (3,1,0) |
| 33.53 | 2.6723 | 15.3 | (2,0,1) |
| 34.77 | 2.5801 | 24.6 | (3,2,0) |
| 34.93 | 2.5684 | 88.2 | (2,1,1) |
| 38.72 | 2.3256 | 5.0 | (4,0,0) |
| 38.87 | 2.3171 | 25.8 | (2,2,1) |
| 39.96 | 2.2562 | 94.0 | (4,1,0) |
| 41.17 | 2.1926 | 25.5 | (3,3,0) |
| 41.31 | 2.1855 | 100.0 | (3,1,1) |
| 43.51 | 2.0801 | 29.3 | (4,2,0) |
| 44.77 | 2.0243 | 43.0 | (3,2,1) |
| 48.03 | 1.8942 | 13.7 | (4,0,1) |
| 49.08 | 1.8561 | 6.4 | (4,1,1) |
| 52.14 | 1.7543 | 11.2 | (4,2,1) |
| 53.01 | 1.7274 | 1.5 | (5,2,0) |
| 55.91 | 1.6445 | 1.0 | (4,4,0) |
| 56.36 | 1.6325 | 25.4 | (0,0,2) |
| 57.79 | 1.5954 | 5.7 | (5,3,0) |
| 57.90 | 1.5926 | 2.0 | (5,1,1) |
| 60.65 | 1.5269 | 4.9 | (5,2,1) |
| 63.22 | 1.4709 | 3.8 | (6,2,0) |
Energy Properties
Formation Energy/atom
-1.05849
eV/atom
Energy/atom
-38.42982
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.4298
eV/atom
Volume/atom
14.13
ų
c/a Ratio
0.3510
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2073
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000730
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
0.4689
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.133%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3828
smaller = more stable mixing
VEC
6.100
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-51.439
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-3294162
Reference Citation
The crystal structure and related material properties of Hf2TiBe2Ir5 were obtained from the Materials Project database (MP-ID: mp-3294162, 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_Hf2TiBe2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30252599
_cell_length_b 9.30252599
_cell_length_c 3.26497689
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2TiBe2Ir5
_chemical_formula_sum 'Hf4 Ti2 Be4 Ir10'
_cell_volume 282.54127195
_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 0.67523276 0.17523276 0.00000000 1.0
Hf Hf1 1 0.32476724 0.82476724 0.00000000 1.0
Hf Hf2 1 0.17523276 0.32476724 0.00000000 1.0
Hf Hf3 1 0.82476724 0.67523276 0.00000000 1.0
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti5 1 0.50000000 0.50000000 0.00000000 1.0
Be Be6 1 0.12227545 0.62227545 0.00000000 1.0
Be Be7 1 0.87772455 0.37772455 0.00000000 1.0
Be Be8 1 0.62227545 0.87772455 0.00000000 1.0
Be Be9 1 0.37772455 0.12227545 0.00000000 1.0
Ir Ir10 1 0.21092194 0.07081552 0.50000000 1.0
Ir Ir11 1 0.78907806 0.92918448 0.50000000 1.0
Ir Ir12 1 0.07081552 0.78907806 0.50000000 1.0
Ir Ir13 1 0.71092194 0.42918448 0.50000000 1.0
Ir Ir14 1 0.92918448 0.21092194 0.50000000 1.0
Ir Ir15 1 0.28907806 0.57081552 0.50000000 1.0
Ir Ir16 1 0.57081552 0.71092194 0.50000000 1.0
Ir Ir17 1 0.42918448 0.28907806 0.50000000 1.0
Ir Ir18 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir19 1 0.00000000 0.50000000 0.50000000 1.0
