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La(FeBr3)2

Alexandria ALEX

Alex-ID: agm012374552 · Space group: Pnnm (#58)

Basic Information

Formula
La(FeBr3)2
Alex-ID
agm012374552
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
516.54
ų
Cell a
6.3812
Å
Cell b
6.9032
Å
Cell c
11.7259
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(FeBr3)2
La
2.00 · 11.1%
Fe
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2292
eV/atom
Formation energy
-0.8981
eV/atom
Corrected total energy
-79.9452
eV
Raw total energy
-79.9452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
22.3567
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

AB2C6_1738_spg14

Decomposition

FeBr2 Fe LaBr3

Computed at

2024-05-28 23:32:38.195607

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: agm012374552).

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 agm012374552
data_agm012374552
_cell_length_a     6.38123
_cell_length_b     6.90321
_cell_length_c     11.72593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       516.53857
_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 0.50000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.83291 1.00000
  Fe2 Fe 0.00000 0.00000 0.66709 1.00000
  Fe3 Fe 0.00000 0.00000 0.33291 1.00000
  Fe4 Fe 0.50000 0.50000 0.16709 1.00000
  Br1 Br 0.26378 0.31423 0.32357 1.00000
  Br2 Br 0.26378 0.31423 0.67643 1.00000
  Br3 Br 0.26295 0.36388 0.00000 1.00000
  Br4 Br 0.76295 0.13612 0.50000 1.00000
  Br5 Br 0.76378 0.18577 0.82357 1.00000
  Br6 Br 0.76378 0.18577 0.17643 1.00000
  Br7 Br 0.73622 0.68577 0.67643 1.00000
  Br8 Br 0.73622 0.68577 0.32357 1.00000
  Br9 Br 0.73705 0.63612 0.00000 1.00000
  Br10 Br 0.23705 0.86388 0.50000 1.00000
  Br11 Br 0.23622 0.81423 0.17643 1.00000
  Br12 Br 0.23622 0.81423 0.82357 1.00000
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