Th2Fe2CuSi3

High-Entropy Materials HEA

MP-ID: mp-3249624 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Th2Fe2CuSi3

MP-ID

mp-3249624

Elements

Sites

Density

8.7462

g/cm³

Volume

137.38

Å³

Cell a

8.5136

Cell b

8.5136

Cell c

4.0674

α Angle

90.00

β Angle

90.00

γ Angle

152.23

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
10.70	8.2647	1.1	(1,-1,0)
21.50	4.1324	18.7	(2,-2,0)
22.41	3.9671	24.5	(1,0,0)
24.39	3.6494	57.1	(1,-1,1)
27.17	3.2823	13.1	(1,-2,0)
27.17	3.2823	13.1	(2,-1,0)
30.85	2.8988	2.5	(2,-2,1)
31.50	2.8400	30.2	(1,0,1)
32.50	2.7549	5.1	(3,-3,0)
34.91	2.5702	22.2	(2,-3,0)
34.91	2.5702	22.2	(3,-2,0)
35.13	2.5543	100.0	(2,-1,1)
39.51	2.2810	38.6	(3,-3,1)
41.56	2.1728	7.6	(2,-3,1)
41.56	2.1728	7.6	(3,-2,1)
43.82	2.0662	9.3	(4,-4,0)
44.30	2.0446	1.2	(3,-4,0)
44.30	2.0446	1.2	(4,-3,0)
44.33	2.0433	24.0	(1,1,0)
44.55	2.0337	23.7	(0,0,2)
49.48	1.8421	6.9	(4,-4,1)
49.78	1.8316	2.4	(1,-3,0)
49.78	1.8316	2.4	(3,-1,0)
49.92	1.8268	1.8	(3,-4,1)

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Energy Properties

Formation Energy/atom

-0.59188

eV/atom

Energy/atom

-27.21005

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.2101

eV/atom

Volume/atom

17.17

Å³

c/a Ratio

0.4778

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.375

Element Family

Metalloid-Nonmetal

Solute Fraction

0.625

Interstitial Fraction

0.375

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

1.3006

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.727%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2513

smaller = more stable mixing

VEC

5.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.063

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxdo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249624

Reference Citation

The crystal structure and related material properties of Th2Fe2CuSi3 were obtained from the Materials Project database (MP-ID: mp-3249624, 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_Th2Fe2CuSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51357015
_cell_length_b   8.51357130
_cell_length_c   4.06743287
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.22647554
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2Fe2CuSi3
_chemical_formula_sum   'Th2 Fe2 Cu1 Si3'
_cell_volume   137.37545810
_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  0.61407867  0.38592133  0.25000000  1.0
  Th  Th1  1  0.38427726  0.61572274  0.75000000  1.0
  Fe  Fe2  1  0.25105406  0.74894594  0.25000000  1.0
  Fe  Fe3  1  0.75020814  0.24979186  0.75000000  1.0
  Cu  Cu4  1  0.96504191  0.03495809  0.25000000  1.0
  Si  Si5  1  0.03397213  0.96602787  0.75000000  1.0
  Si  Si6  1  0.81629316  0.18370684  0.25000000  1.0
  Si  Si7  1  0.18507267  0.81492733  0.75000000  1.0

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