Er2HfBe2Ir5
High-Entropy Materials HEAMP-ID: mp-3294629 · Space group: P4/mbm (#127)
Basic Information
Formula
Er2HfBe2Ir5
MP-ID
mp-3294629
Elements
4
Sites
20
Density
16.1904
g/cm³
Volume
306.07
ų
Cell a
9.8027
Å
Cell b
9.8027
Å
Cell c
3.1852
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 |
|---|---|---|---|
| 12.77 | 6.9315 | 2.4 | (1,1,0) |
| 18.10 | 4.9013 | 1.8 | (2,0,0) |
| 28.01 | 3.1852 | 12.4 | (0,0,1) |
| 30.90 | 2.8942 | 4.8 | (1,1,1) |
| 32.94 | 2.7188 | 19.1 | (3,2,0) |
| 33.55 | 2.6708 | 2.1 | (2,0,1) |
| 34.82 | 2.5768 | 62.2 | (2,1,1) |
| 36.67 | 2.4507 | 14.1 | (4,0,0) |
| 37.84 | 2.3775 | 73.6 | (4,1,0) |
| 38.38 | 2.3452 | 37.1 | (2,2,1) |
| 38.98 | 2.3105 | 12.3 | (3,3,0) |
| 40.61 | 2.2215 | 100.0 | (3,1,1) |
| 41.18 | 2.1919 | 40.5 | (4,2,0) |
| 43.78 | 2.0679 | 31.6 | (3,2,1) |
| 46.77 | 1.9423 | 6.9 | (4,0,1) |
| 47.28 | 1.9225 | 1.3 | (5,1,0) |
| 47.74 | 1.9053 | 5.2 | (4,1,1) |
| 48.69 | 1.8703 | 1.6 | (3,3,1) |
| 50.11 | 1.8203 | 2.1 | (5,2,0) |
| 50.55 | 1.8057 | 3.4 | (4,2,1) |
| 52.83 | 1.7329 | 2.6 | (4,4,0) |
| 54.59 | 1.6811 | 8.1 | (5,3,0) |
| 56.31 | 1.6338 | 1.1 | (6,0,0) |
| 57.90 | 1.5926 | 19.8 | (0,0,2) |
Energy Properties
Formation Energy/atom
-1.03203
eV/atom
Energy/atom
-39.37953
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.3795
eV/atom
Volume/atom
15.30
ų
c/a Ratio
0.3249
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.7908
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.916%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4222
smaller = more stable mixing
VEC
7.700
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-29.417
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-3294629
Reference Citation
The crystal structure and related material properties of Er2HfBe2Ir5 were obtained from the Materials Project database (MP-ID: mp-3294629, 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_Er2HfBe2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.80267192
_cell_length_b 9.80267192
_cell_length_c 3.18518305
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2HfBe2Ir5
_chemical_formula_sum 'Er4 Hf2 Be4 Ir10'
_cell_volume 306.07180934
_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
Er Er0 1 0.17591359 0.67591359 0.00000000 1.0
Er Er1 1 0.32408641 0.17591359 0.00000000 1.0
Er Er2 1 0.82408641 0.32408641 0.00000000 1.0
Er Er3 1 0.67591359 0.82408641 0.00000000 1.0
Hf Hf4 1 0.50000000 0.50000000 0.00000000 1.0
Hf Hf5 1 0.00000000 0.00000000 0.00000000 1.0
Be Be6 1 0.37923781 0.87923781 0.00000000 1.0
Be Be7 1 0.12076219 0.37923781 0.00000000 1.0
Be Be8 1 0.87923781 0.62076219 0.00000000 1.0
Be Be9 1 0.62076219 0.12076219 0.00000000 1.0
Ir Ir10 1 0.21679895 0.93145298 0.50000000 1.0
Ir Ir11 1 0.93145298 0.78320105 0.50000000 1.0
Ir Ir12 1 0.43145298 0.71679895 0.50000000 1.0
Ir Ir13 1 0.56854702 0.28320105 0.50000000 1.0
Ir Ir14 1 0.71679895 0.56854702 0.50000000 1.0
Ir Ir15 1 0.28320105 0.43145298 0.50000000 1.0
Ir Ir16 1 0.06854702 0.21679895 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 0.78320105 0.06854702 0.50000000 1.0
