Ce4Co5Si2Ni

High-Entropy Materials HEA

MP-ID: mp-3246603 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ce4Co5Si2Ni

MP-ID

mp-3246603

Elements

Sites

Density

8.8982

g/cm³

Volume

181.02

Å³

Cell a

5.2131

Cell b

5.2577

Cell c

7.6478

α Angle

90.00

β Angle

90.00

γ Angle

120.28

Space Group

Amm2

Point Group

mm2

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
19.55	4.5403	24.4	(0,1,0)
19.72	4.5018	10.2	(1,0,0)
22.78	3.9041	8.5	(0,1,1)
22.92	3.8796	5.0	(1,0,1)
23.26	3.8239	2.1	(0,0,2)
30.57	2.9248	17.6	(0,1,2)
30.57	2.9248	17.6	(1,-1,2)
30.68	2.9144	14.6	(1,0,2)
34.11	2.6289	33.3	(1,-2,0)
34.41	2.6064	31.6	(1,1,0)
34.41	2.6064	31.6	(2,-1,0)
39.70	2.2701	28.4	(0,2,0)
40.06	2.2509	16.4	(2,0,0)
40.59	2.2228	100.0	(0,1,3)
40.67	2.2183	50.6	(1,0,3)
41.49	2.1763	41.0	(0,2,1)
41.49	2.1763	41.0	(2,-2,1)
41.69	2.1663	51.7	(1,-2,2)
41.83	2.1593	38.7	(2,0,1)
41.95	2.1537	52.0	(1,1,2)
41.95	2.1537	52.0	(2,-1,2)
47.56	1.9119	10.3	(0,0,4)
51.89	1.7621	1.3	(0,1,4)
51.89	1.7621	1.3	(1,-1,4)

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Energy Properties

Formation Energy/atom

-0.39508

eV/atom

Energy/atom

-18.65032

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.6503

eV/atom

Volume/atom

15.08

Å³

c/a Ratio

1.4670

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.417

Element Family

3d-TM

Solute Fraction

0.583

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2367

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2818

J/mol·K

Ω Parameter

0.4317

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.488%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3625

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.149

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8921

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsrj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246603

Reference Citation

The crystal structure and related material properties of Ce4Co5Si2Ni were obtained from the Materials Project database (MP-ID: mp-3246603, 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_Ce4Co5Si2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21313825
_cell_length_b   5.25771724
_cell_length_c   7.64777732
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.28326564
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce4Co5Si2Ni
_chemical_formula_sum   'Ce4 Co5 Si2 Ni1'
_cell_volume   181.01543413
_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  0.32852699  0.66426450  0.06429361  1.0
  Ce  Ce1  1  0.32852699  0.66426450  0.43570639  1.0
  Ce  Ce2  1  0.66932345  0.33466223  0.55881406  1.0
  Ce  Ce3  1  0.66932345  0.33466223  0.94118494  1.0
  Co  Co4  1  0.32907768  0.16453884  0.25000000  1.0
  Co  Co5  1  0.83431054  0.16139511  0.25000000  1.0
  Co  Co6  1  0.83431054  0.67291444  0.25000000  1.0
  Co  Co7  1  0.16311983  0.32632641  0.75000000  1.0
  Co  Co8  1  0.16311883  0.83679242  0.75000000  1.0
  Si  Si9  1  0.00408054  0.00204027  0.00230553  1.0
  Si  Si10  1  0.00408054  0.00204027  0.49769447  1.0
  Ni  Ni11  1  0.67220560  0.83610180  0.75000000  1.0

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