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Zn(GaO2)2

Elasticity Data ELA

MP-ID: mp-5794 · Space group: Fd-3m (#227)

Basic Information

Formula
Zn(GaO2)2
MP-ID
mp-5794
Elements
3
Sites
14
Density
6.1515
g/cm³
Volume
145.15
ų
Cell a
5.8990
Å
Cell b
5.8990
Å
Cell c
5.8990
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
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
18.42 4.8165 17.0 (1,1,1)
30.30 2.9495 42.0 (2,1,1)
35.70 2.5153 100.0 (2,2,1)
35.70 2.5153 50.0 (1,1,-1)
37.34 2.4082 20.8 (2,2,2)
43.39 2.0856 26.6 (2,2,0)
53.84 1.7029 6.1 (3,3,2)
53.84 1.7029 8.6 (3,1,0)
57.39 1.6055 27.9 (3,3,3)
57.39 1.6055 27.9 (3,2,0)
63.03 1.4747 10.9 (2,4,2)
63.03 1.4747 32.6 (4,2,2)
63.03 1.4747 21.7 (2,0,-2)
66.28 1.4101 1.2 (4,3,2)
66.28 1.4101 1.4 (1,2,4)
71.53 1.3191 1.9 (4,3,1)
71.53 1.3191 3.7 (3,1,4)
74.60 1.2722 4.1 (4,4,3)
74.60 1.2722 2.7 (1,4,0)
74.60 1.2722 9.6 (3,-1,-1)
75.61 1.2577 4.8 (4,4,2)
75.61 1.2577 6.7 (4,2,0)
79.62 1.2041 1.1 (4,4,4)
79.62 1.2041 2.2 (4,0,0)
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Energy Properties

Formation Energy/atom
-2.17696
eV/atom
Energy/atom
-6.04950
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.9750
eV/atom
Volume/atom
10.37
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.311
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
168.278
GPa
GVRH
76.893
GPa
Young's Modulus E
200.188
GPa
Poisson Ratio ν
0.302
Pugh Ratio K/G
2.188
Vickers Hardness Est.
7.146
GPa
Ductility
Brittle
Anisotropy
0.834
Lame λ
117.016
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 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
0.8340
Homogeneous Poisson ν
0.3020
Debye Temperature
590.3
K
Sound Velocity
3,949.9
m/s
Homogeneity
0.3020

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5794
Reference Citation

The crystal structure and related material properties of Zn(GaO2)2 were obtained from the Materials Project database (MP-ID: mp-5794, database version v2026.09.28).

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(GaO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89895224
_cell_length_b   5.89895254
_cell_length_c   5.89895211
_cell_angle_alpha   59.99999127
_cell_angle_beta   59.99998958
_cell_angle_gamma   59.99999147
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(GaO2)2
_chemical_formula_sum   'Zn2 Ga4 O8'
_cell_volume   145.14750134
_cell_formula_units_Z   2
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  0.12500000  0.12500000  0.12500000  1.0
  Zn  Zn1  1  0.87500000  0.87500000  0.87500000  1.0
  Ga  Ga2  1  0.50000000  0.50000000  -0.00000000  1.0
  Ga  Ga3  1  0.50000000  0.50000000  0.50000000  1.0
  Ga  Ga4  1  -0.00000000  0.50000000  0.50000000  1.0
  Ga  Ga5  1  0.50000000  0.00000000  0.50000000  1.0
  O  O6  1  0.73849449  0.73849449  0.73849449  1.0
  O  O7  1  0.26150551  0.26150551  0.71548448  1.0
  O  O8  1  0.26150551  0.71548448  0.26150551  1.0
  O  O9  1  0.71548448  0.26150551  0.26150551  1.0
  O  O10  1  0.73849449  0.28451552  0.73849449  1.0
  O  O11  1  0.28451552  0.73849449  0.73849449  1.0
  O  O12  1  0.26150551  0.26150551  0.26150551  1.0
  O  O13  1  0.73849449  0.73849449  0.28451552  1.0
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