B2IrCl

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631586 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

B2IrCl

MP-ID

mp-631586

Elements

Sites

Density

8.9391

g/cm³

Volume

46.31

Å³

Cell a

4.0308

Cell b

4.0308

Cell c

4.0308

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
27.09	3.2912	100.0	(1,1,1)
31.39	2.8502	97.8	(1,1,0)
44.98	2.0154	95.1	(2,1,1)
53.30	1.7188	51.0	(2,2,1)
55.87	1.6456	25.9	(2,2,2)
65.50	1.4251	15.2	(2,2,0)
72.24	1.3078	21.1	(3,2,2)
74.43	1.2747	33.4	(3,2,1)
82.99	1.1636	32.2	(3,3,2)
89.29	1.0971	17.1	(3,3,3)

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Energy Properties

Formation Energy/atom

1.76757

eV/atom

Energy/atom

-4.24387

eV/atom

Energy above Hull

2.3457

eV/atom

Uncorrected Energy

-4.0904

eV/atom

Volume/atom

11.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0589

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.0723

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.193%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4665

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.934

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Interstitial Alloy

Matrix Element

B · 0.500

Related Tasks

Related computation task IDs (5)

aaadnqsx aaadwosq aaadxxhe aaaetryd aaafyhzz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631586

Reference Citation

The crystal structure and related material properties of B2IrCl were obtained from the Materials Project database (MP-ID: mp-631586, 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_B2IrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03081837
_cell_length_b   4.03081837
_cell_length_c   4.03081837
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2IrCl
_chemical_formula_sum   'B2 Ir1 Cl1'
_cell_volume   46.30892379
_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
  B  B0  1  0.75000000  0.75000000  0.75000000  1.0
  B  B1  1  0.25000000  0.25000000  0.25000000  1.0
  Ir  Ir2  1  0.50000000  0.50000000  0.50000000  1.0
  Cl  Cl3  1  0.00000000  0.00000000  0.00000000  1.0

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