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In4Br3Cl

Alexandria ALEX

Alex-ID: agm006010205 · Space group: Cmmm (#65)

Basic Information

Formula
In4Br3Cl
Alex-ID
agm006010205
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
290.69
ų
Cell a
4.6743
Å
Cell b
8.1194
Å
Cell c
8.1193
Å
α angle
70.62
°
β angle
89.79
°
γ angle
89.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Br3Cl
Cl
1.00 · 12.5%
Br
3.00 · 37.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.7382
eV/atom
Corrected total energy
-23.2566
eV
Raw total energy
-23.2566
eV

Electronic Structure

Indirect band gap
1.3134
eV
Direct band gap
1.3134
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_12_spg65

Decomposition

InBr InCl

Computed at

2023-09-22 18:33:17.396691

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: agm006010205).

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 agm006010205
data_agm006010205
_cell_length_a     4.67431
_cell_length_b     8.11935
_cell_length_c     8.11931
_cell_angle_alpha  70.62467
_cell_angle_beta   89.79479
_cell_angle_gamma  89.79471
_cell_volume       290.69214
_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
  Cl1 Cl 0.50000 0.50013 0.99994 1.00000
  Br1 Br 0.49999 0.00017 0.49991 1.00000
  Br2 Br 0.99990 0.00002 0.00007 1.00000
  Br3 Br 0.99991 0.50002 0.50007 1.00000
  In1 In 0.99998 0.74273 0.75736 1.00000
  In2 In 0.49954 0.74580 0.24574 1.00000
  In3 In 0.99998 0.25770 0.24238 1.00000
  In4 In 0.50036 0.25435 0.75430 1.00000
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