Ce3Ho(CuSi3)2

High-Entropy Materials HEA

MP-ID: mp-3246456 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

Ce3Ho(CuSi3)2

MP-ID

mp-3246456

Elements

Sites

Density

6.1590

g/cm³

Volume

237.50

Å³

Cell a

8.1507

Cell b

8.0487

Cell c

5.8418

α Angle

69.80

β Angle

67.93

γ Angle

42.27

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
16.47	5.3822	1.3	(1,0,0)
21.00	4.2297	9.7	(1,0,1)
22.06	4.0295	1.4	(0,1,1)
24.50	3.6341	3.5	(2,2,1)
25.54	3.4882	32.9	(1,2,1)
25.57	3.4837	16.1	(2,2,0)
33.29	2.6911	100.0	(2,2,2)
33.32	2.6890	25.2	(3,2,1)
33.32	2.6890	25.2	(1,2,-1)
34.30	2.6143	1.1	(2,1,2)
42.76	2.1148	18.1	(2,0,2)
44.99	2.0148	15.7	(0,2,2)
45.06	2.0122	15.7	(3,4,1)
45.06	2.0122	15.7	(3,2,-1)
50.15	1.8190	1.1	(1,2,3)
50.15	1.8190	1.1	(1,-2,-1)
50.21	1.8170	4.5	(4,4,2)
50.47	1.8084	10.5	(3,2,3)
50.48	1.8078	2.6	(4,2,2)
50.48	1.8078	2.6	(0,2,-2)
52.47	1.7441	2.3	(2,4,2)
52.47	1.7441	2.3	(2,0,-2)
52.54	1.7418	2.4	(4,4,0)
57.13	1.6124	10.6	(3,4,3)

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Energy Properties

Formation Energy/atom

-0.75587

eV/atom

Energy/atom

-17.40083

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.4008

eV/atom

Volume/atom

19.79

Å³

c/a Ratio

0.7167

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0403

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012800

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

0.5259

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.284%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3558

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.076

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsls

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246456

Reference Citation

The crystal structure and related material properties of Ce3Ho(CuSi3)2 were obtained from the Materials Project database (MP-ID: mp-3246456, 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_Ce3Ho(CuSi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.15071936
_cell_length_b   8.04869163
_cell_length_c   5.84183977
_cell_angle_alpha   69.79802404
_cell_angle_beta   67.93122874
_cell_angle_gamma   42.27073623
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Ho(CuSi3)2
_chemical_formula_sum   'Ce3 Ho1 Cu2 Si6'
_cell_volume   237.49714523
_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  0.24431842  0.75568158  0.24431842  1.0
  Ce  Ce1  1  0.24943479  0.25056521  0.24943479  1.0
  Ce  Ce2  1  0.74943479  0.75056621  0.74943379  1.0
  Ho  Ho3  1  0.75577424  0.24422576  0.75577424  1.0
  Cu  Cu4  1  0.66860526  0.66256792  0.33743208  1.0
  Cu  Cu5  1  0.33743308  0.33139474  0.66860426  1.0
  Si  Si6  1  0.82854144  0.83383202  0.16616698  1.0
  Si  Si7  1  0.82940909  0.33900403  0.17073492  1.0
  Si  Si8  1  0.66099697  0.17059091  0.33914804  1.0
  Si  Si9  1  0.33914804  0.82926508  0.66099597  1.0
  Si  Si10  1  0.17073592  0.66085196  0.82940909  1.0
  Si  Si11  1  0.16616798  0.17145956  0.82854044  1.0

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