Ce4In(FeB3)2

High-Entropy Materials HEA

MP-ID: mp-3295995 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ce4In(FeB3)2

MP-ID

mp-3295995

Elements

Sites

Density

7.3990

g/cm³

Volume

191.18

Å³

Cell a

5.3039

Cell b

5.3040

Cell c

8.4234

α Angle

71.65

β Angle

71.65

γ Angle

60.00

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
19.69	4.5083	1.5	(1,1,1)
22.66	3.9235	38.7	(0,0,2)
24.58	3.6210	4.4	(1,1,2)
24.58	3.6210	2.2	(1,0,-1)
27.12	3.2879	23.9	(1,0,2)
33.01	2.7135	51.5	(1,1,3)
33.80	2.6520	50.0	(1,2,1)
33.80	2.6520	100.0	(2,1,1)
35.74	2.5124	1.1	(1,2,2)
35.74	2.5124	5.5	(2,1,0)
36.26	2.4778	12.4	(1,0,3)
36.26	2.4778	24.9	(1,1,-2)
41.08	2.1972	46.6	(2,1,3)
41.08	2.1972	23.3	(2,1,-1)
42.24	2.1395	1.1	(2,0,2)
43.18	2.0950	1.1	(1,1,4)
43.86	2.0642	4.4	(2,2,3)
43.86	2.0642	2.2	(2,0,-1)
46.28	1.9618	11.7	(0,0,4)
47.97	1.8966	17.8	(2,2,-1)
50.40	1.8105	9.4	(2,2,4)
50.40	1.8105	4.7	(2,0,-2)
54.47	1.6847	1.6	(1,1,5)
54.47	1.6847	3.3	(1,0,-4)

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Energy Properties

Formation Energy/atom

-0.50124

eV/atom

Energy/atom

-17.33555

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.3356

eV/atom

Volume/atom

14.71

Å³

c/a Ratio

1.5881

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5224

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013190

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.462

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

0.6319

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.250%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3999

smaller = more stable mixing

VEC

3.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.335

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfntb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295995

Reference Citation

The crystal structure and related material properties of Ce4In(FeB3)2 were obtained from the Materials Project database (MP-ID: mp-3295995, 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_Ce4In(FeB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30394463
_cell_length_b   5.30394554
_cell_length_c   8.42336028
_cell_angle_alpha   71.64911570
_cell_angle_beta   71.64910971
_cell_angle_gamma   59.99999110
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce4In(FeB3)2
_chemical_formula_sum   'Ce4 In1 Fe2 B6'
_cell_volume   191.17599708
_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  0.25511824  0.25511824  0.23464527  1.0
  Ce  Ce1  1  0.74488176  0.74488176  0.76535473  1.0
  Ce  Ce2  1  0.41167195  0.41167195  0.76498514  1.0
  Ce  Ce3  1  0.58832805  0.58832805  0.23501586  1.0
  In  In4  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe5  1  0.11739889  0.11739889  0.64780433  1.0
  Fe  Fe6  1  0.88260111  0.88260111  0.35219567  1.0
  B  B7  1  0.16788758  0.83211242  0.50000000  1.0
  B  B8  1  0.83211242  0.50000000  0.50000000  1.0
  B  B9  1  0.50000000  0.16788758  0.50000000  1.0
  B  B10  1  0.16788758  0.50000000  0.50000000  1.0
  B  B11  1  0.50000000  0.83211242  0.50000000  1.0
  B  B12  1  0.83211242  0.16788758  0.50000000  1.0

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