Ce(BIr)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8680 · Space group: Fddd (#70)

Materials Project API

Basic Information

Formula

Ce(BIr)2

MP-ID

mp-8680

Elements

Sites

Density

11.9880

g/cm³

Volume

151.31

Å³

Cell a

5.5868

Cell b

5.5864

Cell c

6.1332

α Angle

105.26

β Angle

105.26

γ Angle

114.97

Space Group

Fddd

Point Group

mmm

Crystal System

Orthorhombic

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
19.39	4.5775	14.0	(1,0,0)
19.39	4.5773	14.0	(1,0,-1)
19.39	4.5772	14.0	(0,1,0)
19.39	4.5770	14.0	(0,1,-1)
25.19	3.5350	10.4	(1,-1,1)
25.19	3.5350	10.4	(1,-1,-1)
30.67	2.9154	50.7	(1,0,1)
30.67	2.9153	50.8	(0,1,1)
30.67	2.9153	50.7	(1,0,-2)
30.67	2.9152	50.8	(0,1,-2)
33.26	2.6935	2.4	(2,-1,0)
33.26	2.6934	2.5	(2,-1,-1)
33.27	2.6933	2.4	(1,-2,0)
33.27	2.6933	2.5	(1,-2,1)
33.51	2.6740	21.6	(0,0,2)
34.25	2.6184	7.5	(1,1,0)
34.25	2.6183	7.5	(1,1,-2)
35.45	2.5323	100.0	(2,0,-1)
35.45	2.5321	100.0	(0,2,-1)
38.21	2.3555	83.6	(2,-2,0)
41.15	2.1939	25.5	(2,-1,1)
41.15	2.1938	25.5	(2,-1,-2)
41.15	2.1938	25.5	(1,-2,-1)
41.15	2.1937	25.5	(1,-2,2)

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Energy Properties

Formation Energy/atom

-0.71684

eV/atom

Energy/atom

-8.11136

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.8871

eV/atom

Volume/atom

15.13

Å³

c/a Ratio

1.0978

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3260

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.015370

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

0.6174

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.781%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4064

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.946

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

B-rich Multi-Component

Matrix Element

B · 0.400

Related Tasks

Related computation task IDs (5)

aaadnddq aaadstfm aaaekvcq aaaeuapk aaafskgn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8680

Reference Citation

The crystal structure and related material properties of Ce(BIr)2 were obtained from the Materials Project database (MP-ID: mp-8680, 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…

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Raw CIF Data

# generated using pymatgen
data_Ce(BIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58681344
_cell_length_b   5.58640917
_cell_length_c   6.13318474
_cell_angle_alpha   105.25599365
_cell_angle_beta   105.25861774
_cell_angle_gamma   114.97025077
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce(BIr)2
_chemical_formula_sum   'Ce2 B4 Ir4'
_cell_volume   151.30791182
_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  0.12493851  0.87493606  0.74987624  1.0
  Ce  Ce1  1  0.87506149  0.12506394  0.25012376  1.0
  B  B2  1  0.80288832  0.19712179  0.74999506  1.0
  B  B3  1  0.55293387  0.44708474  0.25000667  1.0
  B  B4  1  0.44706613  0.55291526  0.74999333  1.0
  B  B5  1  0.19711168  0.80287821  0.25000494  1.0
  Ir  Ir6  1  0.75484688  0.50488806  0.00967426  1.0
  Ir  Ir7  1  0.50488466  0.75484942  0.50967087  1.0
  Ir  Ir8  1  0.24515312  0.49511194  0.99032574  1.0
  Ir  Ir9  1  0.49511534  0.24515058  0.49032913  1.0

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