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La6Er8Br

Alexandria ALEX

Alex-ID: agm072248113 · Space group: R-3 (#148)

Basic Information

Formula
La6Er8Br
Alex-ID
agm072248113
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
497.47
ų
Cell a
8.2492
Å
Cell b
8.2492
Å
Cell c
8.2492
Å
α angle
72.61
°
β angle
72.61
°
γ angle
72.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Er8Br
La
6.00 · 40.0%
Er
8.00 · 53.3%
Br
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1303
eV/atom
Formation energy
-0.0565
eV/atom
Corrected total energy
-68.5877
eV
Raw total energy
-68.5876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2326
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

La7Er LaEr2 La2Br5

Computed at

2024-10-05 11:37:26.641413

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: agm072248113).

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 agm072248113
data_agm072248113
_cell_length_a     8.24915
_cell_length_b     8.24915
_cell_length_c     8.24915
_cell_angle_alpha  72.60847
_cell_angle_beta   72.60847
_cell_angle_gamma  72.60847
_cell_volume       497.47254
_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 0.82115 0.53607 0.39481 1.00000
  La2 La 0.53607 0.39481 0.82115 1.00000
  La3 La 0.39481 0.82115 0.53607 1.00000
  La4 La 0.17885 0.46393 0.60519 1.00000
  La5 La 0.46393 0.60519 0.17885 1.00000
  La6 La 0.60519 0.17885 0.46393 1.00000
  Er1 Er 0.75361 0.75361 0.75361 1.00000
  Er2 Er 0.24639 0.24639 0.24639 1.00000
  Er3 Er 0.11243 0.65416 0.96165 1.00000
  Er4 Er 0.65416 0.96165 0.11243 1.00000
  Er5 Er 0.96165 0.11243 0.65416 1.00000
  Er6 Er 0.88757 0.34584 0.03835 1.00000
  Er7 Er 0.34584 0.03835 0.88757 1.00000
  Er8 Er 0.03835 0.88757 0.34584 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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