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La4Br3N2

Alexandria ALEX

Alex-ID: agm005651401 · Space group: Imma (#74)

Basic Information

Formula
La4Br3N2
Alex-ID
agm005651401
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
580.45
ų
Cell a
7.6482
Å
Cell b
7.5742
Å
Cell c
11.3739
Å
α angle
109.45
°
β angle
109.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Br3N2
La
8.00 · 44.4%
Br
6.00 · 33.3%
N
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
-1.5830
eV/atom
Corrected total energy
-109.7602
eV
Raw total energy
-109.7602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
8.4656
Total magnetisation
1.2932
μB

Additional Information

Prototype ID

A2B3C4_1153_spg74

Decomposition

La2BrN La2Br3N

Computed at

2023-07-01 01:17:49.610932

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: agm005651401).

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 agm005651401
data_agm005651401
_cell_length_a     7.64820
_cell_length_b     7.57421
_cell_length_c     11.37394
_cell_angle_alpha  109.44870
_cell_angle_beta   109.64644
_cell_angle_gamma  90.00002
_cell_volume       580.45036
_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 0.54956 0.36553 0.09912 1.00000
  La2 La 0.95044 0.76640 0.90088 1.00000
  La3 La 0.45044 0.63447 0.90088 1.00000
  La4 La 0.04956 0.23360 0.09912 1.00000
  La5 La 0.12981 0.12981 0.75962 1.00000
  La6 La 0.37019 0.87019 0.24038 1.00000
  La7 La 0.87019 0.87019 0.24038 1.00000
  La8 La 0.62981 0.12981 0.75962 1.00000
  Br1 Br 0.16212 0.61352 0.32424 1.00000
  Br2 Br 0.33788 0.78929 0.67576 1.00000
  Br3 Br 0.83788 0.38648 0.67576 1.00000
  Br4 Br 0.66212 0.21071 0.32424 1.00000
  Br5 Br 0.75000 0.85596 0.50000 1.00000
  Br6 Br 0.25000 0.14404 0.50000 1.00000
  N1 N 0.43506 0.30828 0.87011 1.00000
  N2 N 0.06494 0.93817 0.12989 1.00000
  N3 N 0.56494 0.69172 0.12989 1.00000
  N4 N 0.93506 0.06183 0.87011 1.00000
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