CeCoSi3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1070753 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

CeCoSi3

MP-ID

mp-1070753

Elements

Sites

Density

5.9251

g/cm³

Volume

79.40

Å³

Cell a

5.5481

Cell b

5.5481

Cell c

5.5481

α Angle

136.67

β Angle

136.67

γ Angle

62.94

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

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
18.75	4.7320	16.9	(1,1,-1)
23.67	3.7592	59.4	(1,0,0)
30.87	2.8965	57.4	(0,0,1)
35.93	2.4994	100.0	(2,1,-1)
36.37	2.4704	88.5	(1,1,0)
38.03	2.3660	14.1	(2,2,-2)
44.22	2.0481	57.8	(1,-1,1)
48.43	1.8796	6.6	(2,0,0)
49.76	1.8324	9.8	(2,2,-1)
50.76	1.7985	15.9	(1,0,1)
53.32	1.7182	20.1	(3,2,-2)
58.24	1.5842	47.8	(2,1,0)
58.52	1.5773	2.5	(3,3,-3)
59.72	1.5485	15.0	(3,1,-1)
64.32	1.4482	18.4	(0,0,2)
67.63	1.3853	19.7	(3,3,-2)
67.65	1.3848	2.4	(1,1,1)
69.56	1.3514	3.1	(2,-1,1)
71.70	1.3163	16.4	(3,2,-1)
73.05	1.2953	9.1	(1,-1,2)
73.81	1.2839	5.8	(4,3,-3)
75.94	1.2531	10.7	(3,0,0)
76.18	1.2497	4.4	(4,2,-2)
76.20	1.2494	20.4	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.65785

eV/atom

Energy/atom

-6.52711

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.7246

eV/atom

Volume/atom

15.88

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0033

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.3297

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.107%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3101

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.851

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Interstitial Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (5)

aaaciyau aaadtmri aaaemlrs aaaescoc aaafjbmp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1070753

Reference Citation

The crystal structure and related material properties of CeCoSi3 were obtained from the Materials Project database (MP-ID: mp-1070753, 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_CeCoSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54809688
_cell_length_b   5.54809688
_cell_length_c   5.54809688
_cell_angle_alpha   136.67322400
_cell_angle_beta   136.67322400
_cell_angle_gamma   62.94121987
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeCoSi3
_chemical_formula_sum   'Ce1 Co1 Si3'
_cell_volume   79.39754017
_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  0.00008026  0.00008026  0.00000000  1.0
  Co  Co1  1  0.66199748  0.66199748  -0.00000000  1.0
  Si  Si2  1  0.42565388  0.42565388  -0.00000000  1.0
  Si  Si3  1  0.26063469  0.76063469  0.50000000  1.0
  Si  Si4  1  0.76063469  0.26063469  0.50000000  1.0

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