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La8Ir3SBr4

Alexandria ALEX

Alex-ID: agm004714973 · Space group: R-3m (#166)

Basic Information

Formula
La8Ir3SBr4
Alex-ID
agm004714973
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
486.24
ų
Cell a
8.4921
Å
Cell b
9.2010
Å
Cell c
8.4926
Å
α angle
117.49
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Ir3SBr4
La
8.00 · 50.0%
Ir
3.00 · 18.8%
S
1.00 · 6.3%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-1.3735
eV/atom
Corrected total energy
-98.7976
eV
Raw total energy
-98.1342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

La2SBr2 La2IrBr LaS La

Computed at

2023-02-05 18:41:56.563595

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: agm004714973).

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 agm004714973
data_agm004714973
_cell_length_a     8.49209
_cell_length_b     9.20102
_cell_length_c     8.49257
_cell_angle_alpha  117.49222
_cell_angle_beta   119.99815
_cell_angle_gamma  90.00000
_cell_volume       486.23609
_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
  La1 La 0.23896 0.69939 0.96059 1.00000
  La2 La 0.23893 0.69937 0.47785 1.00000
  La3 La 0.26786 0.30366 0.53571 1.00000
  La4 La 0.72164 0.69939 0.96059 1.00000
  La5 La 0.27836 0.30061 0.03941 1.00000
  La6 La 0.73214 0.69634 0.46429 1.00000
  La7 La 0.76107 0.30063 0.52215 1.00000
  La8 La 0.76104 0.30061 0.03941 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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