Sn4SF6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1023371 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Sn4SF6

MP-ID

mp-1023371

Elements

Sites

Density

4.4545

g/cm³

Volume

231.46

Å³

Cell a

5.1125

Cell b

7.2302

Cell c

7.2302

α Angle

60.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Triclinic

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
14.14	6.2616	1.8	(0,1,-1,0)
22.45	3.9602	100.0	(1,1,-2,0)
24.63	3.6151	2.5	(0,2,-2,1)
28.51	3.1308	97.3	(0,2,-2,0)
30.28	2.9517	57.1	(1,2,-3,1)
33.57	2.6699	2.6	(1,2,-3,0)
35.11	2.5563	17.5	(2,0,-2,0)
38.02	2.3666	3.4	(2,1,-3,0)
42.07	2.1477	40.7	(1,3,-4,1)
43.35	2.0872	1.2	(0,3,-3,0)
45.83	1.9801	60.0	(2,2,-4,0)
47.03	1.9324	13.5	(1,3,-4,0)
50.49	1.8076	14.7	(0,4,-4,2)
50.49	1.8076	6.1	(0,2,-2,4)
55.92	1.6444	31.3	(3,1,-4,0)
59.01	1.5654	4.7	(0,4,-4,0)
59.01	1.5654	7.5	(0,4,-4,4)
60.02	1.5415	6.9	(3,2,-5,1)
62.98	1.4759	20.0	(2,4,-6,2)
67.76	1.3830	23.4	(3,-3,0,-1)
70.55	1.3350	15.2	(2,4,-6,0)
71.47	1.3201	10.6	(3,-3,0,0)
71.47	1.3201	5.7	(1,1,-2,-4)
74.19	1.2781	1.9	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

0.58946

eV/atom

Energy/atom

-2.28901

eV/atom

Energy above Hull

2.8202

eV/atom

Uncorrected Energy

-2.0370

eV/atom

Volume/atom

21.04

Å³

c/a Ratio

1.4142

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

0.3109

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.686%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9588

smaller = more stable mixing

VEC

4.727

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.082

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgfwl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1023371

Reference Citation

The crystal structure and related material properties of Sn4SF6 were obtained from the Materials Project database (MP-ID: mp-1023371, 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_Sn4SF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11253700
_cell_length_b   7.23021900
_cell_length_c   7.23021847
_cell_angle_alpha   60.00000213
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn4SF6
_chemical_formula_sum   'Sn4 S1 F6'
_cell_volume   231.45681737
_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
  Sn  Sn0  1  0.99524700  0.50852000  0.50088600  1.0
  Sn  Sn1  1  0.99236600  0.49436100  0.99524700  1.0
  Sn  Sn2  1  0.50088600  0.99711900  0.99236600  1.0
  Sn  Sn3  1  0.49057900  0.00000000  0.49057900  1.0
  S  S4  1  0.92023800  0.00000000  0.92023800  1.0
  F  F5  1  0.69757900  0.25658000  0.38947900  1.0
  F  F6  1  0.13290000  0.30809900  0.69757900  1.0
  F  F7  1  0.38947900  0.43532100  0.13290000  1.0
  F  F8  1  0.41649900  0.86922400  0.67092100  1.0
  F  F9  1  0.80169700  0.74557900  0.41649900  1.0
  F  F10  1  0.67092100  0.38519700  0.80169700  1.0

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