Ce2B2Ir5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30898 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ce2B2Ir5

MP-ID

mp-30898

Elements

Sites

Density

15.0798

g/cm³

Volume

278.14

Å³

Cell a

11.0507

Cell b

11.0507

Cell c

11.0507

α Angle

28.87

β Angle

28.87

γ Angle

28.87

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
16.75	5.2916	1.3	(2,2,2)
18.81	4.7178	16.3	(1,0,0)
21.73	4.0890	2.0	(2,1,1)
25.25	3.5277	12.3	(3,3,3)
29.27	3.0510	3.5	(3,3,2)
32.51	2.7544	2.3	(1,0,-1)
33.62	2.6656	4.4	(2,0,1)
33.62	2.6656	8.9	(2,1,0)
33.88	2.6458	25.8	(4,4,4)
33.92	2.6431	36.5	(4,3,3)
36.38	2.4695	44.9	(4,4,3)
36.79	2.4432	5.3	(3,1,2)
36.79	2.4432	10.5	(3,2,1)
37.82	2.3787	100.0	(1,1,-1)
38.15	2.3589	53.8	(2,0,0)
39.44	2.2845	1.1	(2,0,2)
40.39	2.2330	10.2	(3,1,1)
40.39	2.2330	5.1	(1,1,3)
41.54	2.1740	1.8	(5,4,4)
41.60	2.1710	21.4	(4,2,3)
41.60	2.1710	42.8	(4,3,2)
42.72	2.1166	3.9	(5,5,5)
44.22	2.0482	2.9	(5,5,4)
44.30	2.0445	11.1	(4,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.75812

eV/atom

Energy/atom

-8.47199

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.4720

eV/atom

Volume/atom

15.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1410

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.556

Element Family

5d-TM

Solute Fraction

0.444

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9950

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2727

J/mol·K

Ω Parameter

0.5580

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.177%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4347

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.820

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9057

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

Interstitial Alloy

Matrix Element

Ir · 0.556

Related Tasks

Related computation task IDs (5)

aaadarms aaadpeve aaadrkyd aaaeskpy aaafwura

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30898

Reference Citation

The crystal structure and related material properties of Ce2B2Ir5 were obtained from the Materials Project database (MP-ID: mp-30898, 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_Ce2B2Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.05070167
_cell_length_b   11.05070167
_cell_length_c   11.05070159
_cell_angle_alpha   28.86666069
_cell_angle_beta   28.86666069
_cell_angle_gamma   28.86666298
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2B2Ir5
_chemical_formula_sum   'Ce4 B4 Ir10'
_cell_volume   278.14128158
_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
  Ce  Ce0  1  0.15215500  0.15215500  0.15215500  1.0
  Ce  Ce1  1  0.94872100  0.94872100  0.94872100  1.0
  Ce  Ce2  1  0.84784500  0.84784500  0.84784500  1.0
  Ce  Ce3  1  0.05127900  0.05127900  0.05127900  1.0
  B  B4  1  0.61756300  0.61756300  0.61756300  1.0
  B  B5  1  0.71663300  0.71663300  0.71663300  1.0
  B  B6  1  0.38243700  0.38243700  0.38243700  1.0
  B  B7  1  0.28336700  0.28336700  0.28336700  1.0
  Ir  Ir8  1  0.40643400  0.89931100  0.40643400  1.0
  Ir  Ir9  1  0.89931100  0.40643400  0.40643400  1.0
  Ir  Ir10  1  0.50000000  0.50000000  0.00000000  1.0
  Ir  Ir11  1  0.50000000  0.00000000  0.50000000  1.0
  Ir  Ir12  1  0.00000000  0.50000000  0.50000000  1.0
  Ir  Ir13  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir14  1  0.59356600  0.10068900  0.59356600  1.0
  Ir  Ir15  1  0.59356600  0.59356600  0.10068900  1.0
  Ir  Ir16  1  0.10068900  0.59356600  0.59356600  1.0
  Ir  Ir17  1  0.40643400  0.40643400  0.89931100  1.0

Get direct link