CeCu5Sn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-637204 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

CeCu5Sn

MP-ID

mp-637204

Elements

Sites

Density

8.6710

g/cm³

Volume

441.65

Å³

Cell a

5.0402

Cell b

8.2727

Cell c

10.5921

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

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
19.50	4.5512	1.6	(1,0,1)
21.48	4.1364	1.3	(0,2,0)
26.69	3.3402	3.1	(1,1,2)
27.36	3.2599	7.6	(0,2,2)
27.47	3.2473	1.3	(0,1,3)
27.90	3.1975	3.1	(1,2,0)
29.17	3.0610	8.2	(1,2,1)
30.92	2.8918	31.4	(1,0,3)
32.81	2.7298	32.4	(1,1,3)
33.58	2.6686	5.0	(0,3,1)
35.60	2.5220	43.8	(0,1,4)
35.63	2.5201	40.7	(2,0,0)
36.74	2.4459	19.9	(0,3,2)
37.97	2.3700	68.6	(1,2,3)
38.16	2.3584	100.0	(1,3,1)
38.29	2.3506	10.2	(2,1,1)
39.60	2.2756	20.5	(2,0,2)
39.97	2.2554	1.1	(1,1,4)
40.45	2.2302	1.2	(0,2,4)
41.02	2.2005	21.4	(1,3,2)
41.14	2.1941	6.5	(2,1,2)
41.55	2.1733	4.8	(0,3,3)
41.98	2.1521	21.3	(2,2,0)
42.88	2.1090	40.2	(2,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.22255

eV/atom

Energy/atom

-4.57149

eV/atom

Energy above Hull

0.0083

eV/atom

Uncorrected Energy

-15.9331

eV/atom

Volume/atom

15.77

Å³

c/a Ratio

2.1015

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9738

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.714

Element Family

3d-TM

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

0.5364

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.507%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2772

smaller = more stable mixing

VEC

8.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.747

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.816

Family

Cu-based Alloy

Matrix Element

Cu · 0.714

Related Tasks

Related computation task IDs (2)

aaadwddx aaagacxx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-637204

Reference Citation

The crystal structure and related material properties of CeCu5Sn were obtained from the Materials Project database (MP-ID: mp-637204, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CeCu5Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04021657
_cell_length_b   8.27269681
_cell_length_c   10.59213651
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeCu5Sn
_chemical_formula_sum   'Ce4 Cu20 Sn4'
_cell_volume   441.65166801
_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  0.75000000  0.25537948  0.94125564  1.0
  Ce  Ce1  1  0.25000000  0.74462052  0.05874436  1.0
  Ce  Ce2  1  0.75000000  0.75537948  0.55874436  1.0
  Ce  Ce3  1  0.25000000  0.24462052  0.44125564  1.0
  Cu  Cu4  1  -0.00038844  0.56852054  0.31308539  1.0
  Cu  Cu5  1  0.50038844  0.56852054  0.31308539  1.0
  Cu  Cu6  1  0.49961156  0.43147946  0.68691461  1.0
  Cu  Cu7  1  0.75000000  0.81894963  0.24238991  1.0
  Cu  Cu8  1  0.25000000  0.18105037  0.75761009  1.0
  Cu  Cu9  1  0.25000000  0.43651957  0.89240195  1.0
  Cu  Cu10  1  -0.00038844  0.06852054  0.18691461  1.0
  Cu  Cu11  1  0.25000000  0.08152595  0.98375466  1.0
  Cu  Cu12  1  0.49961156  0.93147946  0.81308539  1.0
  Cu  Cu13  1  0.75000000  0.06348043  0.39240195  1.0
  Cu  Cu14  1  0.75000000  0.91847405  0.01624534  1.0
  Cu  Cu15  1  0.25000000  0.58152595  0.51624534  1.0
  Cu  Cu16  1  0.00038844  0.43147946  0.68691461  1.0
  Cu  Cu17  1  0.75000000  0.31894963  0.25761009  1.0
  Cu  Cu18  1  0.75000000  0.41847405  0.48375466  1.0
  Cu  Cu19  1  0.75000000  0.56348043  0.10759805  1.0
  Cu  Cu20  1  0.50038844  0.06852054  0.18691461  1.0
  Cu  Cu21  1  0.25000000  0.93651957  0.60759805  1.0
  Cu  Cu22  1  0.25000000  0.68105037  0.74238991  1.0
  Cu  Cu23  1  0.00038844  0.93147946  0.81308539  1.0
  Sn  Sn24  1  0.25000000  0.85986427  0.36071266  1.0
  Sn  Sn25  1  0.25000000  0.35986427  0.13928734  1.0
  Sn  Sn26  1  0.75000000  0.14013573  0.63928734  1.0
  Sn  Sn27  1  0.75000000  0.64013573  0.86071266  1.0

Get direct link