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La2SeBr2

Alexandria ALEX

Alex-ID: agm002944862 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2SeBr2
Alex-ID
agm002944862
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
154.78
ų
Cell a
4.5684
Å
Cell b
4.5684
Å
Cell c
8.0891
Å
α angle
73.60
°
β angle
73.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SeBr2
Se
1.00 · 20.0%
Br
2.00 · 40.0%
La
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5955
eV/atom
Formation energy
-1.3251
eV/atom
Corrected total energy
-23.3167
eV
Raw total energy
-23.3167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.7330
Total magnetisation
1.4078
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

La2SeBr2

Computed at

2016-12-10 04:02:33

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: agm002944862).

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 agm002944862
data_agm002944862
_cell_length_a     4.56841
_cell_length_b     4.56841
_cell_length_c     8.08909
_cell_angle_alpha  73.59765
_cell_angle_beta   73.59765
_cell_angle_gamma  90.00000
_cell_volume       154.77612
_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
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.75000 0.25000 0.50000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
  La1 La 0.38905 0.38905 0.22190 1.00000
  La2 La 0.61095 0.61095 0.77810 1.00000
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