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Ga(Sn2Ir)4

Alexandria ALEX

Alex-ID: agm098090194 · Space group: C2/m (#12)

Basic Information

Formula
Ga(Sn2Ir)4
Alex-ID
agm098090194
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.57
ų
Cell a
8.0896
Å
Cell b
8.0896
Å
Cell c
5.3372
Å
α angle
90.02
°
β angle
89.98
°
γ angle
120.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(Sn2Ir)4
Ga
1.00 · 7.7%
Sn
8.00 · 61.5%
Ir
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1546
eV/atom
Formation energy
-0.1367
eV/atom
Corrected total energy
-72.2729
eV
Raw total energy
-72.2729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_240_spg12

Decomposition

Ga5Ir3 Sn4Ir Sn2Ir

Computed at

2025-06-15 12:55:30

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: agm098090194).

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 agm098090194
data_agm098090194
_cell_length_a     8.08957
_cell_length_b     8.08957
_cell_length_c     5.33721
_cell_angle_alpha  90.01547
_cell_angle_beta   89.98453
_cell_angle_gamma  120.62183
_cell_volume       300.56652
_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
  Ga1 Ga 0.99976 0.99976 0.50000 1.00000
  Sn1 Sn 0.64445 0.82746 0.76314 1.00000
  Sn2 Sn 0.17069 0.35562 0.76271 1.00000
  Sn3 Sn 0.66619 0.33329 0.74817 1.00000
  Sn4 Sn 0.18399 0.81510 0.79400 1.00000
  Sn5 Sn 0.81510 0.18399 0.20600 1.00000
  Sn6 Sn 0.33329 0.66619 0.25183 1.00000
  Sn7 Sn 0.82746 0.64445 0.23686 1.00000
  Sn8 Sn 0.35562 0.17069 0.23729 1.00000
  Ir1 Ir 0.00042 0.00042 0.00000 1.00000
  Ir2 Ir 0.49882 0.49882 0.00000 1.00000
  Ir3 Ir 0.99944 0.49996 0.49935 1.00000
  Ir4 Ir 0.49996 0.99944 0.50065 1.00000
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