Yb3Ce(CuSi3)2

High-Entropy Materials HEA

MP-ID: mp-3249116 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

Yb3Ce(CuSi3)2

MP-ID

mp-3249116

Elements

Sites

Density

6.7065

g/cm³

Volume

236.42

Å³

Cell a

8.1395

Cell b

8.0190

Cell c

5.8395

α Angle

69.92

β Angle

67.72

γ Angle

42.36

Space Group

Fmm2

Point Group

mm2

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
12.75	6.9447	3.9	(1,1,0)
16.49	5.3756	3.4	(1,0,0)
20.93	4.2453	26.1	(1,0,1)
24.55	3.6256	5.8	(2,1,0)
25.65	3.4724	72.2	(1,2,1)
25.66	3.4723	36.5	(2,2,0)
30.67	2.9150	2.5	(1,-1,0)
33.34	2.6878	100.0	(2,0,0)
33.34	2.6878	100.0	(2,2,2)
33.34	2.6878	99.2	(1,2,-1)
34.21	2.6209	1.6	(1,-1,1)
40.39	2.2334	1.2	(1,3,1)
42.59	2.1227	35.6	(2,0,2)
45.23	2.0048	30.1	(0,2,2)
45.23	2.0048	30.1	(3,4,1)
45.23	2.0048	30.1	(3,2,-1)
50.33	1.8128	3.0	(1,-2,-1)
50.33	1.8128	3.0	(1,2,3)
50.34	1.8128	5.9	(2,4,0)
50.34	1.8128	5.9	(4,2,0)
50.39	1.8111	11.9	(1,-2,1)
50.39	1.8111	11.9	(3,2,3)
50.39	1.8111	12.1	(0,2,-2)
52.72	1.7362	5.3	(2,4,2)

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Energy Properties

Formation Energy/atom

-0.70966

eV/atom

Energy/atom

-18.60674

eV/atom

Energy above Hull

0.0057

eV/atom

Uncorrected Energy

-18.6067

eV/atom

Volume/atom

19.70

Å³

c/a Ratio

0.7174

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9799

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004140

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

1.0518

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.866%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3748

smaller = more stable mixing

VEC

7.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.581

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwka

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249116

Reference Citation

The crystal structure and related material properties of Yb3Ce(CuSi3)2 were obtained from the Materials Project database (MP-ID: mp-3249116, 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_Yb3Ce(CuSi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13947403
_cell_length_b   8.01903596
_cell_length_c   5.83945340
_cell_angle_alpha   69.92074612
_cell_angle_beta   67.71682648
_cell_angle_gamma   42.36242864
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Ce(CuSi3)2
_chemical_formula_sum   'Yb3 Ce1 Cu2 Si6'
_cell_volume   236.42169983
_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
  Yb  Yb0  1  0.25042915  0.24957085  0.25042815  1.0
  Yb  Yb1  1  0.75042815  0.74957185  0.75042815  1.0
  Yb  Yb2  1  0.75135878  0.24864122  0.75135978  1.0
  Ce  Ce3  1  0.24193813  0.75806187  0.24193913  1.0
  Cu  Cu4  1  0.67020451  0.66528742  0.33471358  1.0
  Cu  Cu5  1  0.33471258  0.32979549  0.67020651  1.0
  Si  Si6  1  0.83330666  0.83013437  0.16986663  1.0
  Si  Si7  1  0.83009415  0.33909529  0.16878205  1.0
  Si  Si8  1  0.66090471  0.16990585  0.33797150  1.0
  Si  Si9  1  0.33796950  0.83121895  0.66090571  1.0
  Si  Si10  1  0.16878005  0.66202950  0.83009515  1.0
  Si  Si11  1  0.16986463  0.16669234  0.83330866  1.0

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