Fe2SiS4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1024056 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Fe2SiS4

MP-ID

mp-1024056

Elements

Sites

Density

4.0329

g/cm³

Volume

441.45

Å³

Cell a

6.7244

Cell b

5.4976

Cell c

11.9420

α Angle

89.51

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
7.40	11.9416	2.6	(0,0,1)
14.84	5.9708	3.9	(0,0,2)
15.12	5.8593	6.8	(1,0,1)
16.12	5.4973	71.6	(0,1,0)
17.70	5.0100	8.2	(0,1,1)
17.82	4.9774	9.7	(0,1,-1)
20.87	4.2561	9.8	(1,1,0)
21.88	4.0617	6.6	(0,1,2)
22.22	4.0006	13.4	(1,1,-1)
25.62	3.4767	4.9	(1,1,2)
25.79	3.4549	5.9	(1,1,-2)
26.01	3.4254	5.1	(1,0,3)
26.51	3.3622	2.6	(2,0,0)
27.55	3.2374	2.8	(0,1,3)
27.78	3.2110	3.7	(0,1,-3)
29.93	2.9854	2.5	(0,0,4)
30.51	2.9296	5.5	(2,0,2)
30.65	2.9169	8.9	(1,1,3)
30.86	2.8976	7.5	(1,1,-3)
31.18	2.8683	7.9	(2,1,0)
32.06	2.7918	3.3	(2,1,1)
32.13	2.7861	2.7	(2,1,-1)
34.30	2.6141	48.0	(0,1,-4)
34.63	2.5900	100.0	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.58131

eV/atom

Energy/atom

-6.14059

eV/atom

Energy above Hull

0.2847

eV/atom

Uncorrected Energy

-5.8532

eV/atom

Volume/atom

15.77

Å³

c/a Ratio

1.7759

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.2589

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.2467

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.214%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3603

smaller = more stable mixing

VEC

6.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.575

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadrran aaadzmxk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024056

Reference Citation

The crystal structure and related material properties of Fe2SiS4 were obtained from the Materials Project database (MP-ID: mp-1024056, 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_Fe2SiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72438300
_cell_length_b   5.49754700
_cell_length_c   11.94200767
_cell_angle_alpha   89.50666614
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SiS4
_chemical_formula_sum   'Fe8 Si4 S16'
_cell_volume   441.45113668
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe1  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe2  1  0.26038200  0.50025400  0.74085000  1.0
  Fe  Fe3  1  0.73961800  0.50025400  0.74085000  1.0
  Fe  Fe4  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe5  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe6  1  0.26038200  0.49974600  0.25915000  1.0
  Fe  Fe7  1  0.73961800  0.49974600  0.25915000  1.0
  Si  Si8  1  0.50000000  0.09268800  0.82750200  1.0
  Si  Si9  1  0.00000000  0.91606600  0.66397600  1.0
  Si  Si10  1  0.00000000  0.08393400  0.33602400  1.0
  Si  Si11  1  0.50000000  0.90731200  0.17249800  1.0
  S  S12  1  0.25647100  0.28230600  0.90829000  1.0
  S  S13  1  0.74352900  0.28230600  0.90829000  1.0
  S  S14  1  0.50000000  0.70032400  0.83501700  1.0
  S  S15  1  0.00000000  0.71675300  0.82218200  1.0
  S  S16  1  0.50000000  0.24589800  0.66204800  1.0
  S  S17  1  0.00000000  0.31327500  0.66529900  1.0
  S  S18  1  0.24856100  0.74927700  0.58035800  1.0
  S  S19  1  0.75143900  0.74927700  0.58035800  1.0
  S  S20  1  0.24856100  0.25072300  0.41964200  1.0
  S  S21  1  0.75143900  0.25072300  0.41964200  1.0
  S  S22  1  0.00000000  0.68672500  0.33470100  1.0
  S  S23  1  0.50000000  0.75410200  0.33795200  1.0
  S  S24  1  0.00000000  0.28324700  0.17781800  1.0
  S  S25  1  0.50000000  0.29967600  0.16498300  1.0
  S  S26  1  0.25647100  0.71769400  0.09171000  1.0
  S  S27  1  0.74352900  0.71769400  0.09171000  1.0

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