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Be2ReB

Alexandria ALEX

Alex-ID: agm005772855 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Be2ReB
Alex-ID
agm005772855
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
70.60
ų
Cell a
3.0873
Å
Cell b
4.1766
Å
Cell c
5.8936
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2ReB
Be
4.00 · 50.0%
Re
2.00 · 25.0%
B
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3590
eV/atom
Corrected total energy
-56.0281
eV
Raw total energy
-56.0281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1617
eV
DOS at Fermi level
0.3475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Be2ReB

Computed at

2023-07-11 19:33:06.617633

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: agm005772855).

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 agm005772855
data_agm005772855
_cell_length_a     3.08731
_cell_length_b     4.17656
_cell_length_c     5.89363
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.71232
_cell_volume       70.60278
_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 0.35458 0.71037 0.55852 1.00000
  Be2 Be 0.64542 0.28963 0.44148 1.00000
  Be3 Be 0.35458 0.71037 0.94148 1.00000
  Be4 Be 0.64542 0.28963 0.05852 1.00000
  Re1 Re 0.94066 0.88000 0.25000 1.00000
  Re2 Re 0.05934 0.12000 0.75000 1.00000
  B1 B 0.76570 0.53334 0.75000 1.00000
  B2 B 0.23430 0.46666 0.25000 1.00000
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