Ce3Th2Si3C

High-Entropy Materials HEA

MP-ID: mp-3296678 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ce3Th2Si3C

MP-ID

mp-3296678

Elements

Sites

Density

7.5720

g/cm³

Volume

430.13

Å³

Cell a

8.8761

Cell b

8.8641

Cell c

6.3099

α Angle

90.00

β Angle

90.00

γ Angle

119.96

Space Group

Amm2

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
11.51	7.6904	18.4	(1,0,0)
11.52	7.6800	23.3	(0,1,0)
14.04	6.3099	2.3	(0,0,1)
18.20	4.8754	9.5	(0,1,1)
20.01	4.4380	14.0	(1,1,0)
20.03	4.4321	6.0	(1,-2,0)
23.13	3.8452	13.4	(2,0,0)
23.16	3.8400	25.8	(0,2,0)
23.16	3.8400	25.8	(2,-2,0)
24.52	3.6301	94.8	(1,1,1)
24.55	3.6268	29.7	(1,-2,1)
27.16	3.2835	1.7	(2,0,1)
28.29	3.1549	27.3	(0,0,2)
30.63	2.9189	41.0	(1,0,2)
30.64	2.9183	67.8	(0,1,2)
30.77	2.9061	17.5	(2,1,0)
30.77	2.9061	17.5	(3,-1,0)
30.78	2.9044	22.3	(1,2,0)
30.78	2.9044	22.3	(3,-2,0)
30.82	2.9016	40.8	(1,-3,0)
33.96	2.6396	100.0	(2,1,1)
33.98	2.6384	44.1	(1,2,1)
33.98	2.6384	44.1	(3,-2,1)
34.01	2.6363	96.6	(1,-3,1)

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Energy Properties

Formation Energy/atom

-0.63612

eV/atom

Energy/atom

-31.27400

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.2740

eV/atom

Volume/atom

23.90

Å³

c/a Ratio

0.7109

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.6804

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.6394

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.493%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4761

smaller = more stable mixing

VEC

3.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.900

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoti

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296678

Reference Citation

The crystal structure and related material properties of Ce3Th2Si3C were obtained from the Materials Project database (MP-ID: mp-3296678, 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_Ce3Th2Si3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87608640
_cell_length_b   8.86409496
_cell_length_c   6.30987788
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.95531072
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Th2Si3C
_chemical_formula_sum   'Ce6 Th4 Si6 C2'
_cell_volume   430.13313706
_cell_formula_units_Z   2
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  0.66587611  0.33383916  0.98293174  1.0
  Ce  Ce1  1  0.33412389  0.66796405  0.98293174  1.0
  Ce  Ce2  1  0.33412389  0.66796405  0.51706826  1.0
  Ce  Ce3  1  0.66587611  0.33383916  0.51706826  1.0
  Ce  Ce4  1  0.77023836  0.76829257  0.75000000  1.0
  Ce  Ce5  1  0.22976164  0.99805421  0.75000000  1.0
  Th  Th6  1  0.00000000  0.22768038  0.75000000  1.0
  Th  Th7  1  0.23392289  0.23316610  0.25000000  1.0
  Th  Th8  1  0.76607711  0.99924320  0.25000000  1.0
  Th  Th9  1  1.00000000  0.76727329  0.25000000  1.0
  Si  Si10  1  0.39084921  0.39149993  0.75000000  1.0
  Si  Si11  1  0.60915079  0.00065072  0.75000000  1.0
  Si  Si12  1  1.00000000  0.60807153  0.75000000  1.0
  Si  Si13  1  0.60311534  0.60269174  0.25000000  1.0
  Si  Si14  1  0.39688466  0.99957639  0.25000000  1.0
  Si  Si15  1  0.00000000  0.39656427  0.25000000  1.0
  C  C16  1  0.00000000  0.00181413  0.00329221  1.0
  C  C17  1  0.00000000  0.00181413  0.49670779  1.0

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