Cs(BIr)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201047 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Cs(BIr)2

MP-ID

mp-3201047

Elements

Sites

Density

8.6040

g/cm³

Volume

104.02

Å³

Cell a

7.1669

Cell b

7.1669

Cell c

7.1669

α Angle

147.83

β Angle

147.83

γ Angle

46.14

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.43	6.5936	91.1	(1,1,-1)
23.39	3.8031	5.9	(1,0,-1)
23.39	3.8031	17.6	(1,0,0)
27.05	3.2968	68.8	(2,2,-2)
30.33	2.9470	12.2	(2,1,-2)
30.33	2.9470	4.1	(2,1,-1)
31.86	2.8085	9.1	(1,-1,0)
31.86	2.8085	9.1	(0,0,1)
34.72	2.5839	100.0	(1,1,-2)
34.72	2.5839	33.3	(1,1,0)
41.07	2.1979	5.2	(3,3,-3)
41.08	2.1972	2.2	(3,2,-3)
41.08	2.1972	2.2	(3,2,-2)
42.27	2.1379	4.8	(2,2,-3)
42.27	2.1379	9.6	(3,1,-2)
42.27	2.1379	4.8	(2,2,-1)
45.68	1.9859	17.3	(1,-1,-1)
45.68	1.9859	17.3	(1,-1,1)
47.83	1.9015	3.8	(2,0,-2)
47.83	1.9015	7.7	(0,2,0)
47.83	1.9015	3.8	(2,0,0)
51.94	1.7604	2.0	(2,-1,-1)
51.94	1.7604	3.3	(1,-2,1)
52.90	1.7309	10.8	(3,3,-4)

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Energy Properties

Formation Energy/atom

-0.29692

eV/atom

Energy/atom

-29.20089

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.2009

eV/atom

Volume/atom

20.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

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

1.8097

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.746%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5368

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.156

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

B-rich Multi-Component

Matrix Element

B · 0.400

Related Tasks

Related computation task IDs (1)

aaahadhf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201047

Reference Citation

The crystal structure and related material properties of Cs(BIr)2 were obtained from the Materials Project database (MP-ID: mp-3201047, 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_Cs(BIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16685425
_cell_length_b   7.16685464
_cell_length_c   7.16685510
_cell_angle_alpha   147.82599942
_cell_angle_beta   147.82600488
_cell_angle_gamma   46.14229251
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs(BIr)2
_chemical_formula_sum   'Cs1 B2 Ir2'
_cell_volume   104.01717688
_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
  Cs  Cs0  1  0.00000000  0.00000000  0.00000000  1.0
  B  B1  1  0.70063483  0.70063483  0.00000000  1.0
  B  B2  1  0.29936517  0.29936517  1.00000000  1.0
  Ir  Ir3  1  0.25000000  0.75000000  0.50000000  1.0
  Ir  Ir4  1  0.75000000  0.25000000  0.50000000  1.0

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