Cs2(GaI3)3

Alexandria ALEX

Alex-ID: agm005607966 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Cs2(GaI3)3

Alex-ID

agm005607966

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

1,612.54

Å³

Cell a

11.6172

Cell b

13.3171

Cell c

13.3171

α angle

124.38

β angle

98.51

γ angle

98.51

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2(GaI3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.1195

eV/atom

Formation energy

-0.7157

eV/atom

Corrected total energy

-69.5430

Raw total energy

-69.5430

Electronic Structure

Indirect band gap

0.6811

Direct band gap

0.7793

DOS at Fermi level

-0.3974

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_203_spg12

Decomposition

GaI2 CsGaI4 CsGaI3

Computed at

2023-06-14 09:04:46.829281

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: agm005607966).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005607966
data_agm005607966
_cell_length_a     11.61724
_cell_length_b     13.31711
_cell_length_c     13.31711
_cell_angle_alpha  124.37606
_cell_angle_beta   98.51471
_cell_angle_gamma  98.51477
_cell_volume       1612.54410
_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 0.21420 0.58773 0.21986 1.00000
  Cs2 Cs 0.78580 0.78014 0.41227 1.00000
  Cs3 Cs 0.78580 0.41227 0.78014 1.00000
  Cs4 Cs 0.21420 0.21986 0.58773 1.00000
  Ga1 Ga 0.20948 0.19598 0.19598 1.00000
  Ga2 Ga 0.79052 0.80402 0.80402 1.00000
  Ga3 Ga 0.63556 0.07580 0.30924 1.00000
  Ga4 Ga 0.36444 0.69076 0.92420 1.00000
  Ga5 Ga 0.36444 0.92420 0.69076 1.00000
  Ga6 Ga 0.63556 0.30924 0.07580 1.00000
  I1 I 0.50000 0.18440 0.81560 1.00000
  I2 I 0.14936 0.53636 0.89646 1.00000
  I3 I 0.14936 0.89646 0.53636 1.00000
  I4 I 0.85064 0.46364 0.10354 1.00000
  I5 I 0.75982 0.59547 0.59547 1.00000
  I6 I 0.24018 0.40453 0.40453 1.00000
  I7 I 0.51905 0.48546 0.20154 1.00000
  I8 I 0.48095 0.79846 0.51454 1.00000
  I9 I 0.48095 0.51454 0.79846 1.00000
  I10 I 0.51905 0.20154 0.48546 1.00000
  I11 I 0.34965 0.82791 0.82791 1.00000
  I12 I 0.81002 0.81755 0.00017 1.00000
  I13 I 0.81002 0.00017 0.81755 1.00000
  I14 I 0.18998 0.18245 0.99983 1.00000
  I15 I 0.18998 0.99983 0.18245 1.00000
  I16 I 0.50000 0.81560 0.18440 1.00000
  I17 I 0.65035 0.17209 0.17209 1.00000
  I18 I 0.85064 0.10354 0.46364 1.00000

Get direct link