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In5Cl

Alexandria ALEX

Alex-ID: agm005441801 · Space group: Cm (#8)

Basic Information

Formula
In5Cl
Alex-ID
agm005441801
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
165.30
ų
Cell a
6.1597
Å
Cell b
6.1597
Å
Cell c
8.6906
Å
α angle
70.20
°
β angle
70.20
°
γ angle
32.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5Cl
In
5.00 · 83.3%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1250
eV/atom
Formation energy
-0.2419
eV/atom
Corrected total energy
-16.5536
eV
Raw total energy
-16.5536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2068
eV
DOS at Fermi level
1.7152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_553_spg8

Decomposition

InCl In

Computed at

2023-03-20 14:00:27.290042

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: agm005441801).

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 agm005441801
data_agm005441801
_cell_length_a     6.15975
_cell_length_b     6.15975
_cell_length_c     8.69055
_cell_angle_alpha  70.20001
_cell_angle_beta   70.20001
_cell_angle_gamma  32.39478
_cell_volume       165.30339
_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
  In1 In 0.62434 0.62434 0.67819 1.00000
  In2 In 0.32411 0.32411 0.35415 1.00000
  In3 In 0.34914 0.34914 0.71556 1.00000
  In4 In 0.04725 0.04725 0.38342 1.00000
  In5 In 0.78288 0.78288 0.05327 1.00000
  Cl1 Cl 0.03895 0.03895 0.98208 1.00000
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