Ce3Tm(CuSi3)2

High-Entropy Materials HEA

MP-ID: mp-3252644 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

Ce3Tm(CuSi3)2

MP-ID

mp-3252644

Elements

Sites

Density

6.2398

g/cm³

Volume

235.49

Å³

Cell a

8.0289

Cell b

8.1418

Cell c

5.8212

α Angle

67.87

β Angle

69.94

γ Angle

42.19

Space Group

F222

Point Group

222

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
12.72	6.9594	4.5	(1,1,0)
16.53	5.3638	3.6	(1,0,0)
21.02	4.2256	19.9	(0,1,1)
24.55	3.6262	3.6	(2,1,0)
24.55	3.6262	3.6	(1,1,-1)
25.60	3.4797	33.3	(2,2,0)
25.67	3.4705	32.4	(2,1,1)
25.67	3.4705	32.4	(0,1,-1)
30.76	2.9064	2.8	(1,-1,0)
33.36	2.6862	49.6	(2,1,-1)
33.36	2.6862	49.6	(2,3,1)
33.41	2.6819	100.0	(2,0,0)
33.41	2.6819	100.0	(0,2,0)
34.36	2.6103	1.6	(0,2,1)
42.80	2.1128	36.2	(0,2,2)
44.56	2.0335	1.0	(3,2,-1)
45.17	2.0072	31.0	(4,3,1)
45.17	2.0072	31.0	(2,3,-1)
45.30	2.0019	30.8	(2,0,2)
50.33	1.8131	2.3	(4,2,0)
50.33	1.8131	2.3	(4,4,2)
50.33	1.8131	4.6	(2,2,-2)
50.44	1.8092	4.6	(2,-1,1)
50.54	1.8060	5.3	(2,0,-2)

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Energy Properties

Formation Energy/atom

-0.73896

eV/atom

Energy/atom

-17.57055

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.5706

eV/atom

Volume/atom

19.62

Å³

c/a Ratio

0.7250

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8974

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012300

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

0.5284

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.284%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3539

smaller = more stable mixing

VEC

5.667

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)

aaahdbps

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252644

Reference Citation

The crystal structure and related material properties of Ce3Tm(CuSi3)2 were obtained from the Materials Project database (MP-ID: mp-3252644, 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…

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Raw CIF Data

# generated using pymatgen
data_Ce3Tm(CuSi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.02894481
_cell_length_b   8.14180647
_cell_length_c   5.82122692
_cell_angle_alpha   67.86786580
_cell_angle_beta   69.94081659
_cell_angle_gamma   42.19130926
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Tm(CuSi3)2
_chemical_formula_sum   'Ce3 Tm1 Cu2 Si6'
_cell_volume   235.48842802
_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  0.25000000  0.25000000  0.24999900  1.0
  Ce  Ce1  1  0.74401186  0.25598814  0.25598814  1.0
  Ce  Ce2  1  0.25598914  0.74401186  0.74401086  1.0
  Tm  Tm3  1  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu4  1  0.83219310  0.83219310  0.16780690  1.0
  Cu  Cu5  1  0.16780590  0.16780690  0.83219410  1.0
  Si  Si6  1  0.33130431  0.83838337  0.15768675  1.0
  Si  Si7  1  0.15768575  0.67262657  0.33130431  1.0
  Si  Si8  1  0.66922774  0.66922774  0.33077326  1.0
  Si  Si9  1  0.33077226  0.33077226  0.66922874  1.0
  Si  Si10  1  0.83838337  0.33130431  0.67262557  1.0
  Si  Si11  1  0.67262557  0.15768675  0.83838337  1.0

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