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La6ReI10

Alexandria ALEX

Alex-ID: agm023945702 · Space group: P-1 (#2)

Basic Information

Formula
La6ReI10
Alex-ID
agm023945702
Elements
3
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
761.87
ų
Cell a
8.1423
Å
Cell b
10.2200
Å
Cell c
10.1821
Å
α angle
107.70
°
β angle
104.86
°
γ angle
96.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6ReI10
La
6.00 · 35.3%
Re
1.00 · 5.9%
I
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2741
eV/atom
Corrected total energy
-79.1734
eV
Raw total energy
-79.1734
eV

Electronic Structure

Indirect band gap
0.2097
eV
Direct band gap
0.2345
eV
DOS at Fermi level
1.1630
Total magnetisation
3.1112
μB

Additional Information

Prototype ID

AB6C10_7_spg2

Decomposition

La6ReI10

Computed at

2025-02-02 07:24:24

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: agm023945702).

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 agm023945702
data_agm023945702
_cell_length_a     8.14231
_cell_length_b     10.22004
_cell_length_c     10.18210
_cell_angle_alpha  107.70463
_cell_angle_beta   104.86476
_cell_angle_gamma  96.90247
_cell_volume       761.86965
_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 0.88038 0.24069 0.95704 1.00000
  La2 La 0.11962 0.75931 0.04296 1.00000
  La3 La 0.03542 0.91345 0.71296 1.00000
  La4 La 0.96458 0.08655 0.28704 1.00000
  La5 La 0.65085 0.83007 0.87239 1.00000
  La6 La 0.34915 0.16993 0.12761 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  I1 I 0.65383 0.72612 0.54705 1.00000
  I2 I 0.34617 0.27388 0.45295 1.00000
  I3 I 0.74379 0.54317 0.91623 1.00000
  I4 I 0.25621 0.45683 0.08377 1.00000
  I5 I 0.91041 0.17765 0.63087 1.00000
  I6 I 0.08959 0.82235 0.36913 1.00000
  I7 I 0.54484 0.91113 0.18340 1.00000
  I8 I 0.45516 0.08887 0.81660 1.00000
  I9 I 0.21848 0.65191 0.74201 1.00000
  I10 I 0.78152 0.34809 0.25799 1.00000
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