Ce2B4Ir2Ru3

高熵材料 HEA

MP-ID: mp-3250463 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

Ce2B4Ir2Ru3

MP-ID

mp-3250463

Elements

Sites

Density

10.9162

g/cm³

Volume

153.81

Å³

Cell a

7.5084

Cell b

6.3901

Cell c

5.5593

α Angle

77.51

β Angle

56.19

γ Angle

46.29

Space Group

F222

Point Group

222

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
15.39	5.7577	2.7	(1,1,0)
18.41	4.8192	1.0	(1,0,1)
20.02	4.4346	1.9	(1,0,0)
20.02	4.4346	5.6	(0,1,0)
24.08	3.6955	20.6	(2,1,1)
29.79	2.9991	67.8	(2,1,0)
31.07	2.8789	13.3	(2,2,0)
33.15	2.7021	1.2	(2,0,1)
33.15	2.7021	1.2	(1,0,2)
35.96	2.4973	3.7	(1,0,-1)
35.96	2.4973	3.7	(1,2,1)
36.35	2.4715	38.6	(3,2,1)
37.32	2.4096	50.1	(2,0,2)
37.43	2.4026	100.0	(1,-1,0)
40.05	2.2513	9.1	(3,1,1)
40.05	2.2513	27.3	(0,2,-1)
43.58	2.0769	8.0	(3,2,0)
43.58	2.0769	8.0	(2,3,0)
45.42	1.9967	11.8	(2,1,-1)
45.42	1.9967	11.8	(2,3,1)
47.37	1.9192	1.0	(3,3,0)
49.32	1.8478	9.3	(4,2,2)
49.41	1.8446	4.6	(3,1,0)
49.41	1.8446	13.7	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.70885

eV/atom

Energy/atom

-25.44149

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.4415

eV/atom

Volume/atom

13.98

Å³

c/a Ratio

0.7404

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1522

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.364

Element Family

Metalloid-Nonmetal

Solute Fraction

0.636

Interstitial Fraction

0.364

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3421

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.1583

J/mol·K

Ω Parameter

0.9225

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.420%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3957

smaller = more stable mixing

VEC

5.455

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.303

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9681

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyjv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250463

Reference Citation

The crystal structure and related material properties of Ce2B4Ir2Ru3 were obtained from the Materials Project database (MP-ID: mp-3250463, 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_Ce2B4Ir2Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.50840149
_cell_length_b   6.39007654
_cell_length_c   5.55933449
_cell_angle_alpha   77.51210798
_cell_angle_beta   56.19360829
_cell_angle_gamma   46.29429331
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2B4Ir2Ru3
_chemical_formula_sum   'Ce2 B4 Ir2 Ru3'
_cell_volume   153.80889677
_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
  Ce  Ce0  1  0.86681163  0.86681063  0.13318937  1.0
  Ce  Ce1  1  0.13318837  0.13318837  0.86681163  1.0
  B  B2  1  0.46263376  0.79782608  0.20970634  1.0
  B  B3  1  0.20970634  0.52983282  0.46263476  1.0
  B  B4  1  0.79782608  0.46263376  0.52983382  1.0
  B  B5  1  0.52983382  0.20970534  0.79782708  1.0
  Ir  Ir6  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir7  1  0.75000000  0.75000000  0.75000000  1.0
  Ru  Ru8  1  0.50019736  0.50019736  0.99980264  1.0
  Ru  Ru9  1  0.24999900  0.25000000  0.25000000  1.0
  Ru  Ru10  1  0.99980264  0.99980264  0.50019736  1.0

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