Ce2Fe2Si2C

高熵材料 HEA

MP-ID: mp-1025289 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ce2Fe2Si2C

MP-ID

mp-1025289

Elements

Sites

Density

6.6848

g/cm³

Volume

114.29

Å³

Cell a

5.7337

Cell b

5.7337

Cell c

7.0130

α Angle

52.63

β Angle

52.63

γ Angle

40.55

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
16.58	5.3473	3.1	(0,0,1)
16.69	5.3131	7.8	(1,1,1)
21.67	4.1010	15.6	(1,1,0)
24.90	3.5763	100.0	(1,0,0)
25.40	3.5064	61.2	(1,1,2)
25.77	3.4575	1.2	(0,1,1)
25.77	3.4575	1.2	(1,0,1)
33.52	2.6737	32.8	(0,0,2)
33.74	2.6565	40.9	(2,2,2)
33.86	2.6476	33.1	(1,0,-1)
33.86	2.6476	33.1	(0,1,-1)
33.97	2.6392	64.2	(2,1,1)
33.97	2.6392	64.2	(1,2,1)
35.15	2.5529	58.5	(1,1,-1)
35.31	2.5417	53.7	(2,2,1)
35.81	2.5073	88.3	(0,1,2)
35.81	2.5073	88.3	(1,0,2)
35.92	2.5002	24.6	(2,1,2)
35.92	2.5002	24.6	(1,2,2)
40.03	2.2524	30.2	(2,1,0)
40.03	2.2524	30.2	(1,2,0)
40.04	2.2520	12.4	(1,1,3)
40.18	2.2442	44.6	(2,2,3)
45.66	1.9870	64.9	(1,-1,0)

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Energy Properties

Formation Energy/atom

-0.60031

eV/atom

Energy/atom

-7.58539

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.3655

eV/atom

Volume/atom

16.33

Å³

c/a Ratio

1.2231

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0157

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017640

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.286

Element Family

Lanthanide

Solute Fraction

0.714

Interstitial Fraction

0.429

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

0.4185

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.131%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4616

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.702

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadonnr aaadvwlr aaaesopx aaafbctc aaahciob

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025289

Reference Citation

The crystal structure and related material properties of Ce2Fe2Si2C were obtained from the Materials Project database (MP-ID: mp-1025289, 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_Ce2Fe2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73365976
_cell_length_b   5.73365910
_cell_length_c   7.01297323
_cell_angle_alpha   52.63405426
_cell_angle_beta   52.63406014
_cell_angle_gamma   40.55296615
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Fe2Si2C
_chemical_formula_sum   'Ce2 Fe2 Si2 C1'
_cell_volume   114.29192668
_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  0.43897411  0.43897411  0.29975757  1.0
  Ce  Ce1  1  0.56102589  0.56102589  0.70024243  1.0
  Fe  Fe2  1  0.80405364  0.80405364  0.08338401  1.0
  Fe  Fe3  1  0.19594636  0.19594636  0.91661599  1.0
  Si  Si4  1  0.82649424  0.82649424  0.73513971  1.0
  Si  Si5  1  0.17350576  0.17350576  0.26486029  1.0
  C  C6  1  0.00000000  0.00000000  0.00000000  1.0

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