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GdBr3

Alexandria ALEX

Alex-ID: agm002201708 · Space group: R-3 (#148)

Basic Information

Formula
GdBr3
Alex-ID
agm002201708
Elements
2
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
326.11
ų
Cell a
7.3569
Å
Cell b
7.3578
Å
Cell c
8.1589
Å
α angle
63.09
°
β angle
63.11
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdBr3
Gd
2.00 · 25.0%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8885
eV/atom
Corrected total energy
-53.3070
eV
Raw total energy
-53.3070
eV

Electronic Structure

Indirect band gap
2.1881
eV
Direct band gap
2.1883
eV
DOS at Fermi level
0.0000
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

AB3_32_spg2

Decomposition

GdBr3

Computed at

2018-11-19 07:30:13

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: agm002201708).

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 agm002201708
data_agm002201708
_cell_length_a     7.35694
_cell_length_b     7.35779
_cell_length_c     8.15894
_cell_angle_alpha  63.09445
_cell_angle_beta   63.10615
_cell_angle_gamma  59.98878
_cell_volume       326.10641
_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
  Gd1 Gd 0.16664 0.16675 0.49987 1.00000
  Gd2 Gd 0.83336 0.83325 0.50013 1.00000
  Br1 Br 0.94496 0.57822 0.26647 1.00000
  Br2 Br 0.42186 0.78889 0.73359 1.00000
  Br3 Br 0.78883 0.05492 0.73355 1.00000
  Br4 Br 0.05504 0.42178 0.73353 1.00000
  Br5 Br 0.21117 0.94508 0.26645 1.00000
  Br6 Br 0.57814 0.21111 0.26641 1.00000
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