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Al2Ga6I

Alexandria ALEX

Alex-ID: agm097349728 · Space group: P1 (#1)

Basic Information

Formula
Al2Ga6I
Alex-ID
agm097349728
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
208.40
ų
Cell a
4.7289
Å
Cell b
4.7233
Å
Cell c
10.1636
Å
α angle
102.42
°
β angle
74.25
°
γ angle
81.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Ga6I
Al
2.00 · 22.2%
Ga
6.00 · 66.7%
I
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
0.0405
eV/atom
Corrected total energy
-26.8522
eV
Raw total energy
-26.8522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1613_spg2

Decomposition

AlGa4 Al19Ga AlI3

Computed at

2025-04-06 17:12:25

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: agm097349728).

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 agm097349728
data_agm097349728
_cell_length_a     4.72892
_cell_length_b     4.72334
_cell_length_c     10.16356
_cell_angle_alpha  102.42463
_cell_angle_beta   74.24847
_cell_angle_gamma  81.76307
_cell_volume       208.40446
_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
  Al1 Al 0.99373 0.06103 0.85878 1.00000
  Al2 Al 0.16304 0.02671 0.52330 1.00000
  Ga1 Ga 0.25408 0.55040 0.91251 1.00000
  Ga2 Ga 0.40162 0.52651 0.58603 1.00000
  Ga3 Ga 0.99078 0.49502 0.41821 1.00000
  Ga4 Ga 0.82547 0.53731 0.75915 1.00000
  Ga5 Ga 0.73895 0.00683 0.36758 1.00000
  Ga6 Ga 0.58272 0.03261 0.69648 1.00000
  I1 I 0.54960 0.26359 0.12795 1.00000
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