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BeRe

Alexandria ALEX

Alex-ID: agm005447868 · Space group: Cm (#8)

Basic Information

Formula
BeRe
Alex-ID
agm005447868
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
70.72
ų
Cell a
4.6537
Å
Cell b
4.6537
Å
Cell c
5.6138
Å
α angle
73.55
°
β angle
73.55
°
γ angle
37.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeRe
Be
3.00 · 50.0%
Re
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2998
eV/atom
Formation energy
-0.0284
eV/atom
Corrected total energy
-48.6933
eV
Raw total energy
-48.6933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

BeRe2 Be2Re

Computed at

2023-03-19 05:57:39.523471

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: agm005447868).

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 agm005447868
data_agm005447868
_cell_length_a     4.65371
_cell_length_b     4.65371
_cell_length_c     5.61384
_cell_angle_alpha  73.55103
_cell_angle_beta   73.55103
_cell_angle_gamma  37.56027
_cell_volume       70.72179
_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 0.98915 0.98915 0.04172 1.00000
  Be2 Be 0.64336 0.64336 0.74529 1.00000
  Be3 Be 0.61831 0.61831 0.20482 1.00000
  Re1 Re 0.29868 0.29868 0.37136 1.00000
  Re2 Re 0.98120 0.98120 0.55698 1.00000
  Re3 Re 0.30264 0.30264 0.91317 1.00000
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