Zr2BIr6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1078623 · Space group: Fm-3m (#225)
Basic Information
Formula
Zr2BIr6
MP-ID
mp-1078623
Elements
3
Sites
9
Density
16.9329
g/cm³
Volume
132.05
ų
Cell a
5.7159
Å
Cell b
5.7159
Å
Cell c
5.7159
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.99 | 4.0418 | 7.3 | (1,1,0) |
| 31.30 | 2.8580 | 4.8 | (1,0,-1) |
| 38.58 | 2.3335 | 100.0 | (2,0,0) |
| 44.85 | 2.0209 | 16.7 | (2,2,0) |
| 44.85 | 2.0209 | 33.4 | (2,0,2) |
| 50.49 | 1.8075 | 1.1 | (2,1,-1) |
| 50.49 | 1.8075 | 2.1 | (2,-1,1) |
| 55.71 | 1.6500 | 2.3 | (2,-1,-1) |
| 65.30 | 1.4290 | 21.7 | (2,0,-2) |
| 65.30 | 1.4290 | 10.8 | (2,2,4) |
| 78.49 | 1.2186 | 12.6 | (2,2,-2) |
| 78.49 | 1.2186 | 25.1 | (4,0,2) |
| 82.71 | 1.1668 | 11.3 | (4,0,0) |
Energy Properties
Formation Energy/atom
-0.90815
eV/atom
Energy/atom
-41.68615
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.6862
eV/atom
Volume/atom
14.67
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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 · 0.667
Element Family
5d-TM
Solute Fraction
0.333
Interstitial Fraction
0.111
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.3770
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.988%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3556
smaller = more stable mixing
VEC
7.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-47.917
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.632
Family
Interstitial Alloy
Matrix Element
Ir · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1078623
Reference Citation
The crystal structure and related material properties of Zr2BIr6 were obtained from the Materials Project database (MP-ID: mp-1078623, 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_Zr2BIr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71591809
_cell_length_b 5.71591809
_cell_length_c 5.71591737
_cell_angle_alpha 60.00000417
_cell_angle_beta 60.00000417
_cell_angle_gamma 59.99999165
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2BIr6
_chemical_formula_sum 'Zr2 B1 Ir6'
_cell_volume 132.05137772
_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
Zr Zr0 1 0.75000000 0.75000000 0.75000000 1.0
Zr Zr1 1 0.25000000 0.25000000 0.25000000 1.0
B B2 1 0.00000000 -0.00000000 -0.00000000 1.0
Ir Ir3 1 0.74188375 0.74188375 0.25811625 1.0
Ir Ir4 1 0.25811625 0.74188375 0.25811625 1.0
Ir Ir5 1 0.74188375 0.25811625 0.25811625 1.0
Ir Ir6 1 0.25811625 0.25811625 0.74188375 1.0
Ir Ir7 1 0.74188375 0.25811625 0.74188375 1.0
Ir Ir8 1 0.25811625 0.74188375 0.74188375 1.0
