Ba2Ir2Cl
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3201509 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ba2Ir2Cl
MP-ID
mp-3201509
Elements
3
Sites
10
Density
7.7410
g/cm³
Volume
297.97
ų
Cell a
4.3797
Å
Cell b
4.3797
Å
Cell c
17.9377
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.86 | 8.9688 | 100.0 | (0,0,0,2) |
| 19.80 | 4.4844 | 4.2 | (0,0,0,4) |
| 23.45 | 3.7929 | 1.2 | (1,0,-1,0) |
| 25.50 | 3.4934 | 15.4 | (1,0,-1,2) |
| 29.89 | 2.9896 | 6.6 | (0,0,0,6) |
| 30.88 | 2.8960 | 81.5 | (1,0,-1,4) |
| 38.34 | 2.3479 | 8.1 | (1,0,-1,6) |
| 40.22 | 2.2422 | 13.6 | (0,0,0,8) |
| 41.22 | 2.1898 | 12.8 | (1,-2,1,0) |
| 41.22 | 2.1898 | 25.6 | (2,-1,-1,0) |
| 42.49 | 2.1273 | 6.5 | (1,-2,1,2) |
| 42.49 | 2.1273 | 12.9 | (2,-1,-1,2) |
| 46.13 | 1.9678 | 2.9 | (2,-1,-1,4) |
| 49.10 | 1.8554 | 1.8 | (2,-2,0,2) |
| 50.91 | 1.7938 | 2.3 | (0,0,0,10) |
| 51.75 | 1.7666 | 3.0 | (1,-2,1,6) |
| 51.75 | 1.7666 | 6.0 | (2,-1,-1,6) |
| 52.38 | 1.7467 | 12.2 | (2,-2,0,4) |
| 52.38 | 1.7467 | 6.1 | (2,0,-2,4) |
| 56.77 | 1.6216 | 1.1 | (1,0,-1,10) |
| 57.55 | 1.6014 | 1.7 | (2,-2,0,6) |
| 58.96 | 1.5666 | 17.7 | (1,1,-2,8) |
| 58.96 | 1.5666 | 8.9 | (2,-1,-1,8) |
| 65.99 | 1.4156 | 1.2 | (2,-3,1,2) |
Energy Properties
Formation Energy/atom
-1.08093
eV/atom
Energy/atom
-33.85499
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.8550
eV/atom
Volume/atom
29.80
ų
c/a Ratio
4.0957
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.3051
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.007740
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.977%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8721
smaller = more stable mixing
VEC
5.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.441
Family
Ba-rich Multi-Component
Matrix Element
Ba · 0.400
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3201509
Reference Citation
The crystal structure and related material properties of Ba2Ir2Cl were obtained from the Materials Project database (MP-ID: mp-3201509, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ba2Ir2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37967193
_cell_length_b 4.37967255
_cell_length_c 17.93765589
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000267
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Ir2Cl
_chemical_formula_sum 'Ba4 Ir4 Cl2'
_cell_volume 297.97479509
_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
Ba Ba0 1 0.00000000 0.00000000 0.12232027 1.0
Ba Ba1 1 0.00000000 0.00000000 0.37767973 1.0
Ba Ba2 1 0.00000000 0.00000000 0.62232027 1.0
Ba Ba3 1 0.00000000 0.00000000 0.87767973 1.0
Ir Ir4 1 0.33333400 0.66666700 0.00052541 1.0
Ir Ir5 1 0.33333400 0.66666700 0.49947459 1.0
Ir Ir6 1 0.66666600 0.33333400 0.50052541 1.0
Ir Ir7 1 0.66666600 0.33333400 0.99947459 1.0
Cl Cl8 1 0.66666600 0.33333400 0.25000000 1.0
Cl Cl9 1 0.33333400 0.66666700 0.75000000 1.0
