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La8HBr4N3

Alexandria ALEX

Alex-ID: agm004714940 · Space group: R-3m (#166)

Basic Information

Formula
La8HBr4N3
Alex-ID
agm004714940
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
380.29
ų
Cell a
7.6212
Å
Cell b
8.7546
Å
Cell c
7.6106
Å
α angle
115.73
°
β angle
120.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8HBr4N3
La
8.00 · 50.0%
H
1.00 · 6.3%
Br
4.00 · 25.0%
N
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-1.3719
eV/atom
Corrected total energy
-95.1581
eV
Raw total energy
-95.1581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
9.9192
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

LaHBr La2BrN La

Computed at

2023-02-04 03:47:37.319368

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: agm004714940).

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 agm004714940
data_agm004714940
_cell_length_a     7.62125
_cell_length_b     8.75461
_cell_length_c     7.61056
_cell_angle_alpha  115.72715
_cell_angle_beta   120.04646
_cell_angle_gamma  90.00000
_cell_volume       380.28505
_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 0.23735 0.68353 0.94631 1.00000
  La2 La 0.23735 0.68262 0.47469 1.00000
  La3 La 0.27219 0.31561 0.54438 1.00000
  La4 La 0.70896 0.68353 0.94631 1.00000
  La5 La 0.29104 0.31647 0.05369 1.00000
  La6 La 0.72781 0.68439 0.45562 1.00000
  La7 La 0.76265 0.31738 0.52531 1.00000
  La8 La 0.76265 0.31647 0.05369 1.00000
  H1 H 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
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.50000 0.50000 0.50000 1.00000
  N3 N 0.00000 0.50000 0.50000 1.00000
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