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Zn2GeS4

Elasticity Data ELA

MP-ID: mp-675748 · Space group: I-42m (#121)

Basic Information

Formula
Zn2GeS4
MP-ID
mp-675748
Elements
3
Sites
7
Density
3.6065
g/cm³
Volume
152.73
ų
Cell a
6.3965
Å
Cell b
6.3965
Å
Cell c
6.3965
Å
α Angle
129.30
°
β Angle
129.30
°
γ Angle
74.53
°
Space Group
I-42m
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.42 5.0906 3.5 (1,1,-1)
18.39 4.8237 27.8 (1,0,-1)
22.96 3.8732 6.2 (1,-1,0)
28.97 3.0824 100.0 (2,0,-1)
31.00 2.8849 6.9 (2,1,-2)
32.70 2.7388 4.0 (1,-1,1)
35.26 2.5453 1.8 (2,2,-2)
37.28 2.4119 5.1 (2,0,-2)
37.77 2.3817 8.0 (2,-1,-1)
42.50 2.1271 2.8 (2,2,-3)
45.68 1.9863 5.1 (3,0,-2)
46.92 1.9366 23.2 (2,-2,0)
47.65 1.9086 2.0 (3,2,-3)
48.85 1.8644 40.3 (3,1,-3)
50.80 1.7972 1.5 (2,-1,-2)
52.86 1.7322 1.2 (2,-2,1)
56.08 1.6398 28.4 (3,-1,-2)
57.30 1.6079 1.4 (3,0,-3)
58.99 1.5659 2.4 (4,1,-3)
59.47 1.5542 11.5 (3,3,-4)
60.03 1.5412 1.7 (4,0,-2)
61.74 1.5026 2.2 (3,-2,-1)
65.14 1.4320 1.4 (4,0,-3)
67.56 1.3866 1.3 (4,-1,-2)
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Energy Properties

Formation Energy/atom
-0.87792
eV/atom
Energy/atom
-4.26251
eV/atom
Energy above Hull
0.0142
eV/atom
Uncorrected Energy
-3.9751
eV/atom
Volume/atom
21.82
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
2.327
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
41.016
GPa
GVRH
25.051
GPa
Young's Modulus E
62.441
GPa
Poisson Ratio ν
0.246
Pugh Ratio K/G
1.637
Vickers Hardness Est.
4.393
GPa
Ductility
Ductile
Anisotropy
0.965
Lame λ
24.315
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9650
Homogeneous Poisson ν
0.2460
Debye Temperature
311.6
K
Sound Velocity
2,924.7
m/s
Homogeneity
0.2460

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675748
Reference Citation

The crystal structure and related material properties of Zn2GeS4 were obtained from the Materials Project database (MP-ID: mp-675748, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Zn2GeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39653074
_cell_length_b   6.39653074
_cell_length_c   6.39653074
_cell_angle_alpha   129.29766643
_cell_angle_beta   129.29766643
_cell_angle_gamma   74.53208514
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2GeS4
_chemical_formula_sum   'Zn2 Ge1 S4'
_cell_volume   152.73465575
_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  0.75000000  0.25000000  0.50000000  1.0
  Zn  Zn1  1  0.25000000  0.75000000  0.50000000  1.0
  Ge  Ge2  1  0.50000000  0.50000000  0.00000000  1.0
  S  S3  1  0.63021000  0.63021000  0.49347400  1.0
  S  S4  1  0.13673600  0.13673600  0.50652600  1.0
  S  S5  1  0.36979000  0.86326400  0.00000000  1.0
  S  S6  1  0.86326400  0.36979000  0.00000000  1.0
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