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BeRe2

Alexandria ALEX

Alex-ID: agm005482099 · Space group: C2/m (#12)

Basic Information

Formula
BeRe2
Alex-ID
agm005482099
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
76.29
ų
Cell a
5.4808
Å
Cell b
5.4808
Å
Cell c
5.3531
Å
α angle
65.48
°
β angle
65.48
°
γ angle
31.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeRe2
Be
2.00 · 33.3%
Re
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3344
eV/atom
Formation energy
0.0627
eV/atom
Corrected total energy
-56.8688
eV
Raw total energy
-56.8688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
3.1390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2766_spg12

Decomposition

BeRe2

Computed at

2023-03-19 06:38:42.370938

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: agm005482099).

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 agm005482099
data_agm005482099
_cell_length_a     5.48076
_cell_length_b     5.48076
_cell_length_c     5.35312
_cell_angle_alpha  65.48099
_cell_angle_beta   65.48099
_cell_angle_gamma  31.72961
_cell_volume       76.29189
_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 0.11717 0.11717 0.41003 1.00000
  Be2 Be 0.88283 0.88283 0.58997 1.00000
  Re1 Re 0.49557 0.49557 0.76762 1.00000
  Re2 Re 0.79922 0.79922 0.18017 1.00000
  Re3 Re 0.50443 0.50443 0.23238 1.00000
  Re4 Re 0.20078 0.20078 0.81983 1.00000
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