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Cs3Zn2Ga7

Alexandria ALEX

Alex-ID: agm025289062 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Zn2Ga7
Alex-ID
agm025289062
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.49
ų
Cell a
7.0466
Å
Cell b
7.0466
Å
Cell c
8.8332
Å
α angle
68.55
°
β angle
111.45
°
γ angle
122.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Zn2Ga7
Cs
3.00 · 25.0%
Zn
2.00 · 16.7%
Ga
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-0.0447
eV/atom
Corrected total energy
-26.8674
eV
Raw total energy
-26.8674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
3.9567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Cs8Ga11 Zn CsGa3

Computed at

2025-05-17 17:00:53

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm025289062).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm025289062
data_agm025289062
_cell_length_a     7.04664
_cell_length_b     7.04664
_cell_length_c     8.83323
_cell_angle_alpha  68.55213
_cell_angle_beta   111.44787
_cell_angle_gamma  122.12087
_cell_volume       337.49494
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.15292 0.84708 0.45839 1.00000
  Cs3 Cs 0.84708 0.15292 0.54161 1.00000
  Zn1 Zn 0.32338 0.67662 0.89961 1.00000
  Zn2 Zn 0.67662 0.32338 0.10039 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50748 0.88150 0.16649 1.00000
  Ga3 Ga 0.51728 0.48272 0.21747 1.00000
  Ga4 Ga 0.11850 0.49252 0.16649 1.00000
  Ga5 Ga 0.49252 0.11850 0.83351 1.00000
  Ga6 Ga 0.88150 0.50748 0.83351 1.00000
  Ga7 Ga 0.48272 0.51728 0.78253 1.00000
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