Rb(BIr)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202791 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Rb(BIr)2

MP-ID

mp-3202791

Elements

Sites

Density

8.4103

g/cm³

Volume

97.05

Å³

Cell a

3.9620

Cell b

3.9620

Cell c

6.7874

α Angle

106.97

β Angle

106.97

γ Angle

90.00

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
14.33	6.1822	99.3	(0,0,1)
23.58	3.7731	9.0	(1,0,-1)
28.88	3.0911	45.0	(0,0,2)
31.32	2.8563	5.2	(1,0,-2)
31.32	2.8563	1.7	(1,0,1)
31.94	2.8016	11.8	(1,1,-1)
31.94	2.8016	11.8	(1,-1,0)
35.17	2.5518	100.0	(1,1,-2)
43.12	2.0978	1.4	(1,0,-3)
43.60	2.0759	11.4	(1,1,-3)
43.60	2.0759	11.4	(1,-1,2)
43.94	2.0607	5.4	(0,0,3)
45.80	1.9810	26.9	(2,0,-1)
48.24	1.8865	18.8	(2,0,-2)
52.15	1.7540	1.0	(2,1,-2)
52.15	1.7540	1.0	(2,-1,-1)
55.06	1.6679	22.4	(2,0,-3)
55.06	1.6679	7.5	(2,0,1)
55.34	1.6600	7.4	(1,1,-4)
55.34	1.6600	22.3	(1,-1,3)
56.54	1.6278	1.7	(2,1,-3)
59.84	1.5456	5.5	(0,0,4)
65.34	1.4281	1.7	(0,2,-4)
65.34	1.4281	5.2	(2,0,-4)

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Energy Properties

Formation Energy/atom

-0.31267

eV/atom

Energy/atom

-26.98113

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.9811

eV/atom

Volume/atom

19.41

Å³

c/a Ratio

1.7131

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

1.8115

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.544%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5249

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)

aaahafwh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202791

Reference Citation

The crystal structure and related material properties of Rb(BIr)2 were obtained from the Materials Project database (MP-ID: mp-3202791, 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_Rb(BIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96203823
_cell_length_b   3.96203852
_cell_length_c   6.78739033
_cell_angle_alpha   106.96980671
_cell_angle_beta   106.96980562
_cell_angle_gamma   89.99999046
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb(BIr)2
_chemical_formula_sum   'Rb1 B2 Ir2'
_cell_volume   97.04686073
_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
  Rb  Rb0  1  0.00000000  0.00000000  0.00000000  1.0
  B  B1  1  0.69616176  0.69616176  0.39232152  1.0
  B  B2  1  0.30383924  0.30383924  0.60767748  1.0
  Ir  Ir3  1  0.75000100  0.25000000  0.50000000  1.0
  Ir  Ir4  1  0.25000000  0.75000100  0.50000000  1.0

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