Basic Information
Formula
ZnCu2SnS4
MP-ID
mp-1025500
Elements
4
Sites
8
Density
4.6434
g/cm³
Volume
157.16
ų
Cell a
5.3970
Å
Cell b
5.3970
Å
Cell c
6.6088
Å
α Angle
114.10
°
β Angle
114.10
°
γ Angle
90.00
°
Space Group
I-42m
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.43 | 5.3956 | 1.4 | (0,0,1) |
| 18.38 | 4.8270 | 5.7 | (1,0,-1) |
| 23.31 | 3.8162 | 2.4 | (1,-1,0) |
| 28.65 | 3.1157 | 33.3 | (1,1,-2) |
| 28.65 | 3.1157 | 100.0 | (1,-1,1) |
| 29.85 | 2.9932 | 2.8 | (1,0,-2) |
| 33.20 | 2.6985 | 14.1 | (2,0,-1) |
| 33.21 | 2.6978 | 7.2 | (0,0,2) |
| 37.26 | 2.4135 | 1.2 | (2,0,-2) |
| 37.26 | 2.4135 | 1.2 | (2,0,0) |
| 38.21 | 2.3554 | 1.5 | (2,1,-2) |
| 38.21 | 2.3554 | 1.5 | (2,-1,0) |
| 40.97 | 2.2029 | 1.5 | (1,1,-3) |
| 47.66 | 1.9081 | 26.2 | (2,-2,0) |
| 47.67 | 1.9079 | 26.0 | (2,0,-3) |
| 47.67 | 1.9079 | 26.0 | (2,0,1) |
| 56.56 | 1.6272 | 37.2 | (3,1,-3) |
| 56.57 | 1.6269 | 18.4 | (1,1,-4) |
| 59.32 | 1.5578 | 4.3 | (2,2,-4) |
| 59.32 | 1.5578 | 1.4 | (2,2,0) |
| 69.69 | 1.3493 | 8.0 | (4,0,-2) |
| 69.71 | 1.3489 | 3.9 | (0,0,4) |
| 77.02 | 1.2381 | 1.8 | (3,3,-4) |
| 77.02 | 1.2381 | 5.5 | (3,-3,1) |
Energy Properties
Formation Energy/atom
-0.70452
eV/atom
Energy/atom
-4.45669
eV/atom
Energy above Hull
0.0028
eV/atom
Uncorrected Energy
-4.2052
eV/atom
Volume/atom
19.64
ų
c/a Ratio
1.2245
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
63.497
GPa
GVRH
28.999
GPa
Young's Modulus E
75.503
GPa
Poisson Ratio ν
0.302
Pugh Ratio K/G
2.190
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.953
Lame λ
44.164
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
0.1896
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.645%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3734
smaller = more stable mixing
VEC
7.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-36.356
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025500
Reference Citation
The crystal structure and related material properties of ZnCu2SnS4 were obtained from the Materials Project database (MP-ID: mp-1025500, 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_ZnCu2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39698308
_cell_length_b 5.39698308
_cell_length_c 6.60878907
_cell_angle_alpha 114.09926049
_cell_angle_beta 114.09926049
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu2SnS4
_chemical_formula_sum 'Zn1 Cu2 Sn1 S4'
_cell_volume 157.15960499
_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 0.00000000 0.00000000 -0.00000000 1.0
Cu Cu1 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1.0
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.37529734 0.37529734 0.26652027 1.0
S S5 1 0.89122392 0.89122392 0.26652027 1.0
S S6 1 0.10877608 0.62470266 0.73347973 1.0
S S7 1 0.62470266 0.10877608 0.73347973 1.0
