CeCu4Sn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-655580 · Space group: P2_12_12_1 (#19)

Materials Project API

Basic Information

Formula

CeCu4Sn

MP-ID

mp-655580

Elements

Sites

Density

7.4062

g/cm³

Volume

460.09

Å³

Cell a

5.0987

Cell b

8.5126

Cell c

10.6003

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_12_12_1

Point Group

222

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
13.34	6.6373	3.4	(0,1,1)
16.73	5.3002	3.6	(0,0,2)
19.32	4.5948	14.1	(1,0,1)
19.73	4.4993	4.8	(0,1,2)
20.30	4.3741	3.1	(1,1,0)
20.87	4.2563	30.5	(0,2,0)
21.98	4.0434	8.2	(1,1,1)
22.51	3.9498	2.0	(0,2,1)
24.22	3.6745	9.7	(1,0,2)
26.42	3.3736	9.3	(1,1,2)
26.86	3.3187	14.0	(0,2,2)
27.29	3.2675	14.5	(1,2,0)
28.59	3.1225	69.1	(1,2,1)
30.79	2.9042	15.1	(1,0,3)
32.18	2.7814	2.1	(1,2,2)
32.58	2.7487	80.7	(1,1,3)
32.67	2.7410	21.0	(0,3,1)
32.95	2.7187	34.4	(0,2,3)
33.82	2.6501	1.2	(0,0,4)
35.20	2.5494	80.9	(2,0,0)
35.48	2.5303	62.9	(0,1,4)
35.90	2.5016	23.2	(0,3,2)
36.23	2.4794	9.6	(1,3,0)
36.24	2.4787	1.6	(2,0,1)

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Energy Properties

Formation Energy/atom

0.03681

eV/atom

Energy/atom

-4.35375

eV/atom

Energy above Hull

0.3062

eV/atom

Uncorrected Energy

-4.3538

eV/atom

Volume/atom

19.17

Å³

c/a Ratio

2.0790

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2459

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.5031

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.041%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2960

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.738

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.591

Family

Cu-based Alloy

Matrix Element

Cu · 0.667

Related Tasks

Related computation task IDs (2)

aaadrpvc aaaefwsy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-655580

Reference Citation

The crystal structure and related material properties of CeCu4Sn were obtained from the Materials Project database (MP-ID: mp-655580, 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_CeCu4Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09871600
_cell_length_b   8.51256100
_cell_length_c   10.60032200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeCu4Sn
_chemical_formula_sum   'Ce4 Cu16 Sn4'
_cell_volume   460.08716411
_cell_formula_units_Z   4
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  0.97914300  0.49376900  0.68735800  1.0
  Ce  Ce1  1  0.47914300  0.00623100  0.31264200  1.0
  Ce  Ce2  1  0.02085700  0.99376900  0.81264200  1.0
  Ce  Ce3  1  0.52085700  0.50623100  0.18735800  1.0
  Cu  Cu4  1  0.79947500  0.83224900  0.56705400  1.0
  Cu  Cu5  1  0.70052500  0.16775100  0.06705400  1.0
  Cu  Cu6  1  0.29947500  0.66775100  0.43294600  1.0
  Cu  Cu7  1  0.50964600  0.40771200  0.49304400  1.0
  Cu  Cu8  1  0.48755300  0.63537000  0.63789400  1.0
  Cu  Cu9  1  0.52933300  0.86712600  0.76096400  1.0
  Cu  Cu10  1  0.00964600  0.09228800  0.50695600  1.0
  Cu  Cu11  1  0.97066700  0.13287400  0.26096400  1.0
  Cu  Cu12  1  0.01244700  0.36463000  0.13789400  1.0
  Cu  Cu13  1  0.47066700  0.36712600  0.73903600  1.0
  Cu  Cu14  1  0.49035400  0.90771200  0.00695600  1.0
  Cu  Cu15  1  0.99035400  0.59228800  0.99304400  1.0
  Cu  Cu16  1  0.02933300  0.63287400  0.23903600  1.0
  Cu  Cu17  1  0.20052500  0.33224900  0.93294600  1.0
  Cu  Cu18  1  0.51244700  0.13537000  0.86210600  1.0
  Cu  Cu19  1  0.98755300  0.86463000  0.36210600  1.0
  Sn  Sn20  1  0.49215000  0.61709800  0.89449100  1.0
  Sn  Sn21  1  0.00785000  0.38290200  0.39449100  1.0
  Sn  Sn22  1  0.99215000  0.88290200  0.10550900  1.0
  Sn  Sn23  1  0.50785000  0.11709800  0.60550900  1.0

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