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Be3Re4

Alexandria ALEX

Alex-ID: agm005485804 · Space group: P6/mmm (#191)

Basic Information

Formula
Be3Re4
Alex-ID
agm005485804
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
85.11
ų
Cell a
4.4943
Å
Cell b
4.4943
Å
Cell c
4.8657
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Re4
Be
3.00 · 42.9%
Re
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1303
eV/atom
Formation energy
-0.1737
eV/atom
Corrected total energy
-62.1871
eV
Raw total energy
-62.1871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2263
eV
DOS at Fermi level
3.8624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_119_spg191

Decomposition

BeRe2 Be2Re

Computed at

2023-03-17 22:31:26.821080

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: agm005485804).

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 agm005485804
data_agm005485804
_cell_length_a     4.49428
_cell_length_b     4.49428
_cell_length_c     4.86567
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       85.11239
_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 0.00000 0.50000 0.00000 1.00000
  Be2 Be 0.50000 0.50000 0.00000 1.00000
  Be3 Be 0.50000 0.00000 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.24374 1.00000
  Re2 Re 0.00000 0.00000 0.75626 1.00000
  Re3 Re 0.66667 0.33333 0.50000 1.00000
  Re4 Re 0.33333 0.66667 0.50000 1.00000
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