Zn3(InS3)2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-637614 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Zn3(InS3)2

MP-ID

mp-637614

Elements

Sites

Density

4.1361

g/cm³

Volume

248.22

Å³

Cell a

3.9062

Cell b

3.9062

Cell c

18.7841

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
4.70	18.7841	21.4	(0,0,0,1)
9.42	9.3920	3.2	(0,0,0,2)
14.14	6.2614	19.0	(0,0,0,3)
23.68	3.7568	56.3	(0,0,0,5)
26.35	3.3829	18.2	(1,0,-1,0)
26.78	3.3293	36.8	(1,0,-1,1)
28.04	3.1827	100.0	(1,0,-1,2)
30.02	2.9763	5.2	(1,-1,0,3)
30.02	2.9763	10.5	(1,0,-1,3)
32.62	2.7448	35.9	(1,0,-1,4)
33.39	2.6834	3.9	(0,0,0,7)
35.72	2.5139	15.0	(1,0,-1,5)
38.33	2.3480	2.2	(0,0,0,8)
39.21	2.2977	6.4	(1,-1,0,6)
39.21	2.2977	12.8	(1,0,-1,6)
43.02	2.1023	14.5	(1,-1,0,7)
43.02	2.1023	29.0	(1,0,-1,7)
46.50	1.9531	41.3	(2,-1,-1,0)
46.50	1.9531	20.7	(1,1,-2,0)
47.11	1.9289	4.3	(1,0,-1,8)
48.46	1.8784	2.2	(0,0,0,10)
48.85	1.8645	3.2	(2,-1,-1,3)
48.85	1.8645	1.6	(1,1,-2,3)
51.45	1.7763	35.6	(1,0,-1,9)

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Energy Properties

Formation Energy/atom

-0.79144

eV/atom

Energy/atom

-11.70900

eV/atom

Energy above Hull

0.0717

eV/atom

Uncorrected Energy

-3.7187

eV/atom

Volume/atom

22.57

Å³

c/a Ratio

4.8088

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

53.459

GPa

G_VRH

22.686

GPa

Young's Modulus E

59.624

GPa

Poisson Ratio ν

0.314

Pugh Ratio K/G

2.356

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.367

Lame λ

38.335

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9949

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2718

J/mol·K

Ω Parameter

0.0747

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.952%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4393

smaller = more stable mixing

VEC

7.091

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.998

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmzng aaadsxvf aaadxbqh aaaetzqw aaafinfn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-637614

Reference Citation

The crystal structure and related material properties of Zn3(InS3)2 were obtained from the Materials Project database (MP-ID: mp-637614, 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_Zn3(InS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90620049
_cell_length_b   3.90620049
_cell_length_c   18.78408800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3(InS3)2
_chemical_formula_sum   'Zn3 In2 S6'
_cell_volume   248.21599853
_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
  Zn  Zn0  1  0.33333300  0.66666700  0.79773900  1.0
  Zn  Zn1  1  0.66666700  0.33333300  0.62630900  1.0
  Zn  Zn2  1  0.33333300  0.66666700  0.22437800  1.0
  In  In3  1  0.00000000  0.00000000  0.42161000  1.0
  In  In4  1  0.66666700  0.33333300  0.04797100  1.0
  S  S5  1  0.66666700  0.33333300  0.83499700  1.0
  S  S6  1  0.33333300  0.66666700  0.66079800  1.0
  S  S7  1  0.66666700  0.33333300  0.18143100  1.0
  S  S8  1  0.33333300  0.66666700  0.34398000  1.0
  S  S9  1  0.33333300  0.66666700  0.99310400  1.0
  S  S10  1  0.66666700  0.33333300  0.49208300  1.0

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