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La6CoIr2Br3

Alexandria ALEX

Alex-ID: agm034607493 · Space group: C2/m (#12)

Basic Information

Formula
La6CoIr2Br3
Alex-ID
agm034607493
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.40
ų
Cell a
10.1298
Å
Cell b
10.1298
Å
Cell c
9.2706
Å
α angle
69.05
°
β angle
69.05
°
γ angle
23.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6CoIr2Br3
La
6.00 · 50.0%
Co
1.00 · 8.3%
Ir
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.1015
eV/atom
Corrected total energy
-72.6476
eV
Raw total energy
-72.6476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
3.3444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_429_spg12

Decomposition

La8CoIr3Br4 La2CoBr

Computed at

2024-08-24 23:43:24.512416

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: agm034607493).

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 agm034607493
data_agm034607493
_cell_length_a     10.12980
_cell_length_b     10.12980
_cell_length_c     9.27061
_cell_angle_alpha  69.05079
_cell_angle_beta   69.05079
_cell_angle_gamma  23.73301
_cell_volume       356.40081
_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 0.65037 0.65037 0.39220 1.00000
  La2 La 0.32161 0.32161 0.05407 1.00000
  La3 La 0.34963 0.34963 0.60780 1.00000
  La4 La 0.98950 0.98950 0.71393 1.00000
  La5 La 0.01050 0.01050 0.28607 1.00000
  La6 La 0.67839 0.67839 0.94593 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.16533 0.16533 0.16863 1.00000
  Ir2 Ir 0.83467 0.83467 0.83137 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.16663 0.16663 0.66617 1.00000
  Br3 Br 0.83337 0.83337 0.33383 1.00000
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