Fe2Cu6SnS8

高熵材料 HEA

MP-ID: mp-651268 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

Fe2Cu6SnS8

MP-ID

mp-651268

Elements

Sites

Density

4.6848

g/cm³

Volume

307.74

Å³

Cell a

7.6087

Cell b

7.6087

Cell c

5.3157

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4m2

Point Group

-42m

Crystal System

Tetragonal

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
16.48	5.3802	4.8	(1,1,0)
20.38	4.3576	8.1	(1,0,1)
23.38	3.8043	2.5	(2,0,0)
28.86	3.0937	100.0	(2,0,1)
31.21	2.8658	7.6	(2,1,1)
33.31	2.6901	14.7	(2,2,0)
33.72	2.6579	7.0	(0,0,2)
37.37	2.4061	1.6	(3,1,0)
37.75	2.3829	1.6	(1,1,2)
39.36	2.2890	1.9	(3,0,1)
41.44	2.1788	1.0	(2,0,2)
46.29	1.9614	2.4	(3,2,1)
47.82	1.9022	27.0	(4,0,0)
48.13	1.8907	53.0	(2,2,2)
51.21	1.7837	1.1	(3,1,2)
52.49	1.7433	1.4	(4,1,1)
53.07	1.7257	1.0	(1,0,3)
56.82	1.6204	26.9	(4,2,1)
57.37	1.6062	13.1	(2,0,3)
59.79	1.5468	5.5	(4,0,2)
63.60	1.4630	1.4	(4,3,1)
68.75	1.3655	1.0	(5,2,1)
69.94	1.3450	8.0	(4,4,0)
70.92	1.3289	3.8	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.54536

eV/atom

Energy/atom

-5.17148

eV/atom

Energy above Hull

0.0117

eV/atom

Uncorrected Energy

-4.9348

eV/atom

Volume/atom

18.10

Å³

c/a Ratio

0.6986

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9978

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.471

Element Family

Metalloid-Nonmetal

Solute Fraction

0.529

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1407

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4839

J/mol·K

Ω Parameter

0.3491

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.417%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3449

smaller = more stable mixing

VEC

7.882

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.580

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8229

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnfio aaadrfxe aaadyyhd aaaeufgb aaafspvn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-651268

Reference Citation

The crystal structure and related material properties of Fe2Cu6SnS8 were obtained from the Materials Project database (MP-ID: mp-651268, 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_Fe2Cu6SnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.60868700
_cell_length_b   7.60868700
_cell_length_c   5.31570200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Cu6SnS8
_chemical_formula_sum   'Fe2 Cu6 Sn1 S8'
_cell_volume   307.73724671
_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
  Fe  Fe0  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe1  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.75121000  0.24879000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.00961900  1.0
  Cu  Cu4  1  0.75121000  0.75121000  0.50000000  1.0
  Cu  Cu5  1  0.24879000  0.75121000  0.50000000  1.0
  Cu  Cu6  1  0.24879000  0.24879000  0.50000000  1.0
  Cu  Cu7  1  0.50000000  0.00000000  0.99038100  1.0
  Sn  Sn8  1  0.00000000  0.00000000  0.00000000  1.0
  S  S9  1  0.00000000  0.26621000  0.73933100  1.0
  S  S10  1  0.00000000  0.73379000  0.73933100  1.0
  S  S11  1  0.26621000  0.00000000  0.26066900  1.0
  S  S12  1  0.50000000  0.74196400  0.75421200  1.0
  S  S13  1  0.74196400  0.50000000  0.24578800  1.0
  S  S14  1  0.25803600  0.50000000  0.24578800  1.0
  S  S15  1  0.73379000  0.00000000  0.26066900  1.0
  S  S16  1  0.50000000  0.25803600  0.75421200  1.0

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