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Zn(GaSe2)2

Elasticity Data ELA

MP-ID: mp-15776 · Space group: I-4 (#82)

Basic Information

Formula
Zn(GaSe2)2
MP-ID
mp-15776
Elements
3
Sites
7
Density
5.1044
g/cm³
Volume
169.39
ų
Cell a
5.5616
Å
Cell b
5.5613
Å
Cell c
6.7428
Å
α Angle
114.37
°
β Angle
114.36
°
γ Angle
89.99
°
Space Group
I-4
Point Group
-4
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
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
16.18 5.4766 4.4 (0,0,1)
17.89 4.9590 6.6 (0,1,-1)
17.89 4.9590 6.6 (1,0,-1)
17.89 4.9589 6.6 (1,0,0)
17.89 4.9585 6.6 (0,1,0)
22.61 3.9328 5.6 (1,1,-1)
22.61 3.9323 5.6 (1,-1,0)
27.93 3.1947 100.0 (1,1,-2)
27.93 3.1943 99.9 (1,1,0)
27.93 3.1943 100.0 (1,-1,1)
27.93 3.1941 100.0 (1,-1,-1)
29.26 3.0523 4.5 (0,1,-2)
29.26 3.0522 4.5 (1,0,-2)
29.26 3.0521 4.5 (1,0,1)
29.26 3.0519 4.5 (0,1,1)
32.19 2.7808 4.4 (2,0,-1)
32.19 2.7807 4.4 (0,2,-1)
32.70 2.7383 4.0 (0,0,2)
36.23 2.4795 3.4 (0,2,-2)
36.23 2.4795 3.4 (2,0,-2)
36.23 2.4795 3.4 (2,0,0)
36.23 2.4793 3.4 (0,2,0)
37.06 2.4256 3.3 (2,1,-2)
37.06 2.4256 2.3 (1,2,-2)
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Energy Properties

Formation Energy/atom
-0.91528
eV/atom
Energy/atom
-3.95807
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.4892
eV/atom
Volume/atom
24.20
ų
c/a Ratio
1.2124

Electronic Properties

Metallic
Non-metal
Band Gap
1.400
eV
Direct Gap
Yes
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
36.647
GPa
GVRH
24.208
GPa
Young's Modulus E
59.519
GPa
Poisson Ratio ν
0.229
Pugh Ratio K/G
1.514
Vickers Hardness Est.
4.942
GPa
Ductility
Ductile
Anisotropy
0.669
Lame λ
20.508
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 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
0.6690
Homogeneous Poisson ν
0.2290
Debye Temperature
338.7
K
Sound Velocity
2,412.0
m/s
Homogeneity
0.2290

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-15776
Reference Citation

The crystal structure and related material properties of Zn(GaSe2)2 were obtained from the Materials Project database (MP-ID: mp-15776, 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_Zn(GaSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56161156
_cell_length_b   5.56134349
_cell_length_c   6.74278722
_cell_angle_alpha   114.36558754
_cell_angle_beta   114.36128559
_cell_angle_gamma   89.99187896
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(GaSe2)2
_chemical_formula_sum   'Zn1 Ga2 Se4'
_cell_volume   169.39174073
_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  0.25025768  0.75023255  0.50009121  1.0
  Ga  Ga1  1  -0.00001435  0.99987971  1.00001530  1.0
  Ga  Ga2  1  0.74986799  0.25006376  0.50001912  1.0
  Se  Se3  1  0.13968477  0.61810793  0.76446112  1.0
  Se  Se4  1  0.38177220  0.37487227  0.23518261  1.0
  Se  Se5  1  0.62489040  0.14671261  0.76476592  1.0
  Se  Se6  1  0.85354031  0.86013016  0.23546472  1.0
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