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CsGa(ICl)2

Alexandria ALEX

Alex-ID: agm075104739 · Space group: C2 (#5)

Basic Information

Formula
CsGa(ICl)2
Alex-ID
agm075104739
Elements
4
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
987.44
ų
Cell a
9.3669
Å
Cell b
9.3683
Å
Cell c
12.9960
Å
α angle
89.98
°
β angle
89.93
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGa(ICl)2
Cs
3.00 · 16.7%
Ga
3.00 · 16.7%
I
6.00 · 33.3%
Cl
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-1.4040
eV/atom
Corrected total energy
-53.7522
eV
Raw total energy
-53.7522
eV

Electronic Structure

Indirect band gap
3.3679
eV
Direct band gap
3.3839
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0048
μB

Additional Information

Prototype ID

ABC2D2_1038_spg5

Decomposition

CsGaCl4 CsGaI4

Computed at

2025-01-14 12:53:13

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: agm075104739).

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 agm075104739
data_agm075104739
_cell_length_a     9.36692
_cell_length_b     9.36829
_cell_length_c     12.99598
_cell_angle_alpha  89.97509
_cell_angle_beta   89.93311
_cell_angle_gamma  120.01914
_cell_volume       987.44364
_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 0.23323 0.98548 0.16891 1.00000
  Cs2 Cs 0.76642 0.75252 0.83070 1.00000
  Cs3 Cs 0.00027 0.23461 0.50000 1.00000
  Ga1 Ga 0.76752 0.00924 0.16734 1.00000
  Ga2 Ga 0.23321 0.24096 0.83273 1.00000
  Ga3 Ga 0.99937 0.75513 0.49994 1.00000
  I1 I 0.90656 0.55523 0.34747 1.00000
  I2 I 0.66147 0.11488 0.02155 1.00000
  I3 I 0.43264 0.34525 0.67924 1.00000
  I4 I 0.09157 0.64767 0.65261 1.00000
  I5 I 0.33994 0.45202 0.97881 1.00000
  I6 I 0.56803 0.91420 0.32084 1.00000
  Cl1 Cl 0.80189 0.80417 0.10854 1.00000
  Cl2 Cl 0.98467 0.18593 0.77788 1.00000
  Cl3 Cl 0.20130 0.00066 0.44616 1.00000
  Cl4 Cl 0.19772 0.00086 0.89130 1.00000
  Cl5 Cl 0.01639 0.20188 0.22231 1.00000
  Cl6 Cl 0.79784 0.79930 0.55364 1.00000
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