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La2Re8B8H

Alexandria ALEX

Alex-ID: agm073035007 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
La2Re8B8H
Alex-ID
agm073035007
Elements
4
Sites
19
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
232.06
ų
Cell a
5.4668
Å
Cell b
5.4668
Å
Cell c
7.7648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Re8B8H
La
2.00 · 10.5%
Re
8.00 · 42.1%
B
8.00 · 42.1%
H
1.00 · 5.3%

Energy & Stability

Energy above hull
0.3394
eV/atom
Formation energy
-0.0516
eV/atom
Corrected total energy
-167.0793
eV
Raw total energy
-167.0793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5154
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8D8_21_spg115

Decomposition

Re3B La2Re3B7 LaH2 ReB

Computed at

2024-10-29 00:25:07

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: agm073035007).

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 agm073035007
data_agm073035007
_cell_length_a     5.46677
_cell_length_b     5.46677
_cell_length_c     7.76478
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.05506
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  Re1 Re 0.00000 0.25462 0.35715 1.00000
  Re2 Re 0.25462 0.00000 0.64285 1.00000
  Re3 Re 0.00000 0.74538 0.35715 1.00000
  Re4 Re 0.74538 0.00000 0.64285 1.00000
  Re5 Re 0.25453 0.50000 0.86189 1.00000
  Re6 Re 0.50000 0.74547 0.13811 1.00000
  Re7 Re 0.74547 0.50000 0.86189 1.00000
  Re8 Re 0.50000 0.25453 0.13811 1.00000
  B1 B 0.00000 0.33227 0.64885 1.00000
  B2 B 0.33227 0.00000 0.35115 1.00000
  B3 B 0.00000 0.66773 0.64885 1.00000
  B4 B 0.66773 0.00000 0.35115 1.00000
  B5 B 0.16950 0.50000 0.14197 1.00000
  B6 B 0.50000 0.83050 0.85803 1.00000
  B7 B 0.83050 0.50000 0.14197 1.00000
  B8 B 0.50000 0.16950 0.85803 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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