Th2Fe2Si2C

高熵材料 HEA

MP-ID: mp-1025382 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Th2Fe2Si2C

MP-ID

mp-1025382

Elements

Sites

Density

9.0827

g/cm³

Volume

117.73

Å³

Cell a

5.8069

Cell b

5.8069

Cell c

7.0566

α Angle

52.87

β Angle

52.87

γ Angle

40.23

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
16.49	5.3759	13.0	(1,1,1)
21.27	4.1769	26.9	(1,1,0)
24.71	3.6036	92.2	(1,0,0)
25.24	3.5282	54.0	(1,1,2)
33.15	2.7028	23.4	(0,0,2)
33.33	2.6879	24.7	(2,2,2)
33.49	2.6755	39.8	(1,0,-1)
33.59	2.6682	67.2	(2,1,1)
34.56	2.5952	34.6	(1,1,-1)
34.70	2.5853	34.6	(2,2,1)
35.57	2.5241	100.0	(1,0,2)
35.66	2.5180	39.4	(2,1,2)
39.45	2.2843	29.6	(2,1,0)
39.75	2.2674	3.8	(1,1,3)
39.87	2.2608	19.7	(2,2,3)
45.41	1.9971	33.2	(1,-1,0)
47.31	1.9215	3.5	(1,0,-2)
47.52	1.9135	3.2	(3,2,2)
48.63	1.8721	1.9	(2,0,1)
50.12	1.8200	15.0	(3,2,3)
50.66	1.8019	9.9	(0,0,3)
50.66	1.8018	6.0	(2,0,0)
50.67	1.8016	2.1	(1,1,-2)
50.95	1.7924	18.8	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.62882

eV/atom

Energy/atom

-8.03588

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.0359

eV/atom

Volume/atom

16.82

Å³

c/a Ratio

1.2152

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.286

Element Family

Actinide

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

1.1384

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.885%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3936

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.224

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadbbjf aaadonqd aaadvujc aaaesqfu aaafbnja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025382

Reference Citation

The crystal structure and related material properties of Th2Fe2Si2C were obtained from the Materials Project database (MP-ID: mp-1025382, 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_Th2Fe2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80684865
_cell_length_b   5.80684865
_cell_length_c   7.05657761
_cell_angle_alpha   52.87290604
_cell_angle_beta   52.87290604
_cell_angle_gamma   40.23278660
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2Fe2Si2C
_chemical_formula_sum   'Th2 Fe2 Si2 C1'
_cell_volume   117.72959346
_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
  Th  Th0  1  0.44073500  0.44073500  0.29834800  1.0
  Th  Th1  1  0.55926500  0.55926500  0.70165200  1.0
  Fe  Fe2  1  0.80607600  0.80607600  0.07713500  1.0
  Fe  Fe3  1  0.19392400  0.19392400  0.92286500  1.0
  Si  Si4  1  0.82792100  0.82792100  0.72481000  1.0
  Si  Si5  1  0.17207900  0.17207900  0.27519000  1.0
  C  C6  1  0.00000000  0.00000000  0.00000000  1.0

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