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La2HBr5

Alexandria ALEX

Alex-ID: agm005996400 · Space group: Cmcm (#63)

Basic Information

Formula
La2HBr5
Alex-ID
agm005996400
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
558.43
ų
Cell a
3.7911
Å
Cell b
7.5081
Å
Cell c
20.2757
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2HBr5
La
4.00 · 25.0%
H
2.00 · 12.5%
Br
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2891
eV/atom
Formation energy
-1.5307
eV/atom
Corrected total energy
-67.4088
eV
Raw total energy
-67.4088
eV

Electronic Structure

Indirect band gap
1.5914
eV
Direct band gap
1.9795
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_869_spg63

Decomposition

LaHBr2 LaBr3

Computed at

2023-07-10 12:56:55.429764

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: agm005996400).

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 agm005996400
data_agm005996400
_cell_length_a     3.79114
_cell_length_b     7.50805
_cell_length_c     20.27571
_cell_angle_alpha  89.99992
_cell_angle_beta   89.99994
_cell_angle_gamma  104.62386
_cell_volume       558.43341
_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 0.75030 0.50060 0.34397 1.00000
  La2 La 0.75030 0.50060 0.15603 1.00000
  La3 La 0.24970 0.49940 0.65603 1.00000
  La4 La 0.24970 0.49940 0.84397 1.00000
  H1 H 0.79858 0.59717 0.75000 1.00000
  H2 H 0.20142 0.40283 0.25000 1.00000
  Br1 Br 0.89444 0.78889 0.88286 1.00000
  Br2 Br 0.89444 0.78889 0.61714 1.00000
  Br3 Br 0.34847 0.69695 0.42985 1.00000
  Br4 Br 0.34847 0.69695 0.07015 1.00000
  Br5 Br 0.38642 0.77283 0.25000 1.00000
  Br6 Br 0.61358 0.22717 0.75000 1.00000
  Br7 Br 0.65153 0.30305 0.57015 1.00000
  Br8 Br 0.65153 0.30305 0.92985 1.00000
  Br9 Br 0.10556 0.21111 0.11714 1.00000
  Br10 Br 0.10556 0.21111 0.38286 1.00000
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