Navigation

HEAS Data Platform · Materials Science Database

LaBeRe2I

Alexandria ALEX

Alex-ID: agm001499596 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaBeRe2I
Alex-ID
agm001499596
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
158.82
ų
Cell a
5.0477
Å
Cell b
6.2332
Å
Cell c
5.0477
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBeRe2I
I
1.00 · 20.0%
Re
2.00 · 40.0%
Be
1.00 · 20.0%
La
1.00 · 20.0%

Energy & Stability

Energy above hull
3.2141
eV/atom
Formation energy
2.6211
eV/atom
Corrected total energy
-21.9945
eV
Raw total energy
-21.9945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
4.9132
Total magnetisation
4.3532
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

La6ReI10 BeRe2 Be2Re La

Computed at

2016-10-20 20:53:12

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: agm001499596).

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 agm001499596
data_agm001499596
_cell_length_a     5.04773
_cell_length_b     6.23322
_cell_length_c     5.04773
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.81976
_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
  I1 I 0.00000 0.50000 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Re2 Re 0.50000 0.00000 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
Get direct link