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La8CuIr3Br4

Alexandria ALEX

Alex-ID: agm004714843 · Space group: R-3m (#166)

Basic Information

Formula
La8CuIr3Br4
Alex-ID
agm004714843
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
490.58
ų
Cell a
8.4657
Å
Cell b
9.2949
Å
Cell c
8.4660
Å
α angle
117.11
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8CuIr3Br4
La
8.00 · 50.0%
Cu
1.00 · 6.3%
Ir
3.00 · 18.8%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-1.1104
eV/atom
Corrected total energy
-94.6204
eV
Raw total energy
-94.6204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
9.7115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

LaCu La3IrBr3 La2IrBr La

Computed at

2023-02-03 13:19:18.270970

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: agm004714843).

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 agm004714843
data_agm004714843
_cell_length_a     8.46565
_cell_length_b     9.29486
_cell_length_c     8.46603
_cell_angle_alpha  117.11366
_cell_angle_beta   119.99854
_cell_angle_gamma  90.00000
_cell_volume       490.57541
_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 0.23675 0.69646 0.96002 1.00000
  La2 La 0.23667 0.69645 0.47335 1.00000
  La3 La 0.26747 0.30278 0.53494 1.00000
  La4 La 0.72327 0.69646 0.96002 1.00000
  La5 La 0.27673 0.30354 0.03998 1.00000
  La6 La 0.73253 0.69722 0.46506 1.00000
  La7 La 0.76333 0.30355 0.52665 1.00000
  La8 La 0.76325 0.30354 0.03998 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 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
  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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