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LiBeRe

Alexandria ALEX

Alex-ID: agm004072035 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula
LiBeRe
Alex-ID
agm004072035
Elements
3
Sites
3
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
39.49
ų
Cell a
6.5626
Å
Cell b
6.4087
Å
Cell c
2.5790
Å
α angle
81.90
°
β angle
75.20
°
γ angle
22.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBeRe
Be
1.00 · 33.3%
Li
1.00 · 33.3%
Re
1.00 · 33.3%

Energy & Stability

Energy above hull
0.4511
eV/atom
Formation energy
0.2323
eV/atom
Corrected total energy
-17.3912
eV
Raw total energy
-17.3912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
0.8969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_18_spg42

Decomposition

Be2Re Li BeRe2

Computed at

2023-03-05 14:36:29.738389

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: agm004072035).

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 agm004072035
data_agm004072035
_cell_length_a     6.56258
_cell_length_b     6.40867
_cell_length_c     2.57903
_cell_angle_alpha  81.90466
_cell_angle_beta   75.19843
_cell_angle_gamma  22.89691
_cell_volume       39.49238
_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
  Be1 Be 0.99214 0.99214 0.00786 1.00000
  Li1 Li 0.66374 0.66374 0.33626 1.00000
  Re1 Re 0.34412 0.34412 0.65588 1.00000
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