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La6HIr2Br3

Alexandria ALEX

Alex-ID: agm004596752 · Space group: C2/m (#12)

Basic Information

Formula
La6HIr2Br3
Alex-ID
agm004596752
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.81
ų
Cell a
7.1806
Å
Cell b
7.1806
Å
Cell c
8.2497
Å
α angle
98.41
°
β angle
98.41
°
γ angle
119.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6HIr2Br3
La
6.00 · 50.0%
H
1.00 · 8.3%
Ir
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-1.0888
eV/atom
Corrected total energy
-68.6106
eV
Raw total energy
-68.6105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
8.1397
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

LaHBr La2IrBr La

Computed at

2022-06-27 12:10:45.201869

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: agm004596752).

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 agm004596752
data_agm004596752
_cell_length_a     7.18062
_cell_length_b     7.18062
_cell_length_c     8.24968
_cell_angle_alpha  98.41439
_cell_angle_beta   98.41439
_cell_angle_gamma  119.86030
_cell_volume       352.81183
_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 0.93477 0.59786 0.80331 1.00000
  La2 La 0.72813 0.72813 0.19756 1.00000
  La3 La 0.06523 0.40214 0.19669 1.00000
  La4 La 0.59786 0.93477 0.80331 1.00000
  La5 La 0.27187 0.27187 0.80244 1.00000
  La6 La 0.40214 0.06523 0.19669 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.33353 0.66647 0.00000 1.00000
  Ir2 Ir 0.66647 0.33353 0.00000 1.00000
  Br1 Br 0.16864 0.83136 0.50000 1.00000
  Br2 Br 0.83136 0.16864 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
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