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La2Br

Alexandria ALEX

Alex-ID: agm005508720 · Space group: Cmcm (#63)

Basic Information

Formula
La2Br
Alex-ID
agm005508720
Elements
2
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
365.09
ų
Cell a
3.8430
Å
Cell b
6.5161
Å
Cell c
14.5793
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Br
Br
4.00 · 33.3%
La
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1283
eV/atom
Formation energy
-0.7710
eV/atom
Corrected total energy
-55.3625
eV
Raw total energy
-55.3625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
9.2643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_677_spg63

Decomposition

La2Br5 La

Computed at

2023-03-23 21:48:40

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: agm005508720).

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 agm005508720
data_agm005508720
_cell_length_a     3.84304
_cell_length_b     6.51609
_cell_length_c     14.57931
_cell_angle_alpha  89.99979
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.08906
_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
  Br1 Br 0.25000 0.75015 0.38353 1.00000
  Br2 Br 0.75000 0.74985 0.88347 1.00000
  Br3 Br 0.25000 0.25015 0.11653 1.00000
  Br4 Br 0.75000 0.24985 0.61647 1.00000
  La1 La 0.25000 0.00005 0.74999 1.00000
  La2 La 0.75000 0.49991 0.25013 1.00000
  La3 La 0.25000 0.50009 0.74987 1.00000
  La4 La 0.75000 0.99995 0.25001 1.00000
  La5 La 0.25000 0.25003 0.44287 1.00000
  La6 La 0.75000 0.24997 0.94284 1.00000
  La7 La 0.25000 0.75003 0.05716 1.00000
  La8 La 0.75000 0.74997 0.55713 1.00000
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