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Ga4I5Cl2

Alexandria ALEX

Alex-ID: agm005683580 · Space group: P-1 (#2)

Basic Information

Formula
Ga4I5Cl2
Alex-ID
agm005683580
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
469.06
ų
Cell a
8.5238
Å
Cell b
9.1273
Å
Cell c
7.7493
Å
α angle
70.43
°
β angle
59.13
°
γ angle
66.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga4I5Cl2
Ga
4.00 · 36.4%
I
5.00 · 45.5%
Cl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-0.6335
eV/atom
Corrected total energy
-29.3446
eV
Raw total energy
-29.3446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_602_spg12

Decomposition

GaI2 Ga2I3 GaCl2

Computed at

2023-06-24 09:25:31.056818

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: agm005683580).

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 agm005683580
data_agm005683580
_cell_length_a     8.52376
_cell_length_b     9.12733
_cell_length_c     7.74932
_cell_angle_alpha  70.43379
_cell_angle_beta   59.12642
_cell_angle_gamma  66.88151
_cell_volume       469.06036
_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 0.39625 0.07539 0.26676 1.00000
  Ga2 Ga 0.60375 0.92461 0.73324 1.00000
  Ga3 Ga 0.49260 0.21797 0.77783 1.00000
  Ga4 Ga 0.50740 0.78203 0.22217 1.00000
  I1 I 0.86293 0.73890 0.89262 1.00000
  I2 I 0.13707 0.26110 0.10738 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
  I4 I 0.33451 0.76566 0.00565 1.00000
  I5 I 0.66549 0.23434 0.99435 1.00000
  Cl1 Cl 0.25585 0.14682 0.56936 1.00000
  Cl2 Cl 0.74415 0.85318 0.43064 1.00000
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