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BeReB

Alexandria ALEX

Alex-ID: agm005689540 · Space group: P2_1/c (#14)

Basic Information

Formula
BeReB
Alex-ID
agm005689540
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
112.59
ų
Cell a
4.2076
Å
Cell b
5.0787
Å
Cell c
5.6344
Å
α angle
110.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeReB
Be
4.00 · 33.3%
Re
4.00 · 33.3%
B
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
-0.2947
eV/atom
Corrected total energy
-94.9439
eV
Raw total energy
-94.9439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3824
eV
DOS at Fermi level
2.0351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9015_spg14

Decomposition

Be2Re ReB2

Computed at

2023-06-16 22:04:29.711236

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: agm005689540).

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 agm005689540
data_agm005689540
_cell_length_a     4.20759
_cell_length_b     5.07874
_cell_length_c     5.63444
_cell_angle_alpha  110.75231
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.59197
_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 0.88868 0.91671 0.30208 1.00000
  Be2 Be 0.38868 0.08329 0.19792 1.00000
  Be3 Be 0.11132 0.08329 0.69792 1.00000
  Be4 Be 0.61132 0.91671 0.80208 1.00000
  Re1 Re 0.88954 0.31012 0.11668 1.00000
  Re2 Re 0.38954 0.68988 0.38332 1.00000
  Re3 Re 0.11046 0.68988 0.88332 1.00000
  Re4 Re 0.61046 0.31012 0.61668 1.00000
  B1 B 0.11800 0.33893 0.48790 1.00000
  B2 B 0.61800 0.66107 0.01210 1.00000
  B3 B 0.88200 0.66107 0.51210 1.00000
  B4 B 0.38200 0.33893 0.98790 1.00000
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