Ce3Y(CuSi3)2

High-Entropy Materials HEA

MP-ID: mp-3251980 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

Ce3Y(CuSi3)2

MP-ID

mp-3251980

Elements

Sites

Density

5.6002

g/cm³

Volume

238.65

Å³

Cell a

8.1652

Cell b

8.0576

Cell c

5.8526

α Angle

69.84

β Angle

67.87

γ Angle

42.29

Space Group

Fmm2

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
12.69	6.9765	5.5	(1,1,0)
16.44	5.3911	2.8	(1,0,0)
16.44	5.3911	2.8	(1,1,1)
20.94	4.2426	8.5	(1,0,1)
24.46	3.6394	6.9	(2,1,0)
25.52	3.4906	37.2	(1,2,1)
25.54	3.4882	18.2	(2,2,0)
30.59	2.9225	1.6	(1,-1,0)
30.59	2.9225	1.6	(1,1,2)
33.24	2.6955	33.3	(2,0,0)
33.24	2.6955	100.0	(0,2,0)
33.25	2.6944	67.3	(3,2,1)
34.21	2.6214	1.1	(2,0,1)
34.21	2.6214	1.1	(2,1,2)
40.18	2.2442	1.9	(2,0,-1)
42.62	2.1213	25.1	(2,0,2)
44.97	2.0158	21.5	(0,2,2)
45.00	2.0144	43.0	(3,4,1)
50.10	1.8207	1.0	(1,-2,-1)
50.10	1.8207	1.0	(1,2,3)
50.13	1.8197	2.0	(4,2,0)
50.13	1.8197	2.0	(2,4,0)
50.33	1.8128	8.9	(3,0,1)
50.33	1.8128	3.0	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.73918

eV/atom

Energy/atom

-16.33682

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.3368

eV/atom

Volume/atom

19.89

Å³

c/a Ratio

0.7168

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8091

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

0.3998

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.580%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3568

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.069

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdaqe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251980

Reference Citation

The crystal structure and related material properties of Ce3Y(CuSi3)2 were obtained from the Materials Project database (MP-ID: mp-3251980, 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_Ce3Y(CuSi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.16522824
_cell_length_b   8.05756751
_cell_length_c   5.85258925
_cell_angle_alpha   69.83923290
_cell_angle_beta   67.87310771
_cell_angle_gamma   42.28764351
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Y(CuSi3)2
_chemical_formula_sum   'Ce3 Y1 Cu2 Si6'
_cell_volume   238.65314075
_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  0.24431766  0.75568134  0.24431966  1.0
  Ce  Ce1  1  0.24956640  0.25043360  0.24956540  1.0
  Ce  Ce2  1  0.74956540  0.75043460  0.74956540  1.0
  Y  Y3  1  0.75583127  0.24416873  0.75583227  1.0
  Cu  Cu4  1  0.66792877  0.66357754  0.33642346  1.0
  Cu  Cu5  1  0.33642246  0.33207023  0.66793077  1.0
  Si  Si6  1  0.82900243  0.83311940  0.16688160  1.0
  Si  Si7  1  0.82949482  0.33912527  0.17074518  1.0
  Si  Si8  1  0.66087473  0.17050518  0.33936527  1.0
  Si  Si9  1  0.33936327  0.82925582  0.66087573  1.0
  Si  Si10  1  0.17074318  0.66063673  0.82949582  1.0
  Si  Si11  1  0.16688060  0.17099657  0.82900443  1.0

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