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Sr2ZnCu2(SO)2

Elasticity Data ELA

MP-ID: mp-9453 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2ZnCu2(SO)2
MP-ID
mp-9453
Elements
5
Sites
9
Density
5.3099
g/cm³
Volume
145.06
ų
Cell a
9.3640
Å
Cell b
9.3640
Å
Cell c
9.3640
Å
α Angle
155.13
°
β Angle
155.13
°
γ Angle
35.46
°
Space Group
I4/mmm
Point Group
4/mmm
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
19.91 4.4596 11.8 (2,2,-2)
22.60 3.9336 6.2 (1,0,-1)
26.71 3.3376 2.4 (2,1,-2)
30.06 2.9731 7.2 (3,3,-3)
31.37 2.8517 14.5 (1,-1,0)
32.98 2.7162 54.7 (2,0,-1)
33.54 2.6721 100.0 (3,2,-3)
37.43 2.4025 52.0 (3,1,-2)
40.45 2.2298 5.8 (4,4,-4)
41.94 2.1543 23.4 (4,3,-4)
44.00 2.0580 3.0 (4,2,-3)
44.95 2.0164 60.2 (1,-1,1)
49.62 1.8374 3.6 (3,1,-3)
50.89 1.7944 1.7 (2,-1,-1)
51.21 1.7839 1.2 (5,5,-5)
51.37 1.7788 1.8 (5,4,-5)
52.06 1.7566 8.0 (5,3,-4)
55.03 1.6688 5.9 (4,2,-4)
57.23 1.6096 40.8 (4,1,-3)
61.30 1.5123 22.4 (6,4,-5)
62.06 1.4956 5.7 (5,3,-5)
62.48 1.4865 8.5 (6,6,-6)
63.16 1.4722 13.4 (5,2,-4)
65.46 1.4258 18.2 (2,-2,0)
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Energy Properties

Formation Energy/atom
-1.70728
eV/atom
Energy/atom
-5.15325
eV/atom
Energy above Hull
0.0685
eV/atom
Uncorrected Energy
-4.8888
eV/atom
Volume/atom
16.12
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
0.774
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
82.152
GPa
GVRH
42.477
GPa
Young's Modulus E
108.697
GPa
Poisson Ratio ν
0.279
Pugh Ratio K/G
1.934
Vickers Hardness Est.
5.286
GPa
Ductility
Brittle
Anisotropy
0.151
Lame λ
53.834
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 0.222
Element Family
Alkali-AlkEarth
Solute Fraction
0.778
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1510
Homogeneous Poisson ν
0.2790
Debye Temperature
452.3
K
Sound Velocity
3,151.1
m/s
Homogeneity
0.2790

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9453
Reference Citation

The crystal structure and related material properties of Sr2ZnCu2(SO)2 were obtained from the Materials Project database (MP-ID: mp-9453, 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_Sr2ZnCu2(SO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36401861
_cell_length_b   9.36401861
_cell_length_c   9.36401861
_cell_angle_alpha   155.12920977
_cell_angle_beta   155.12920977
_cell_angle_gamma   35.46035955
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZnCu2(SO)2
_chemical_formula_sum   'Sr2 Zn1 Cu2 S2 O2'
_cell_volume   145.06286376
_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
  Sr  Sr0  1  0.59239000  0.59239000  0.00000000  1.0
  Sr  Sr1  1  0.40761000  0.40761000  0.00000000  1.0
  Zn  Zn2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu4  1  0.75000000  0.25000000  0.50000000  1.0
  S  S5  1  0.82604600  0.82604600  0.00000000  1.0
  S  S6  1  0.17395400  0.17395400  0.00000000  1.0
  O  O7  1  0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.50000000  0.00000000  0.50000000  1.0
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