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Be5Re4

Alexandria ALEX

Alex-ID: agm005505049 · Space group: I4/mmm (#139)

Basic Information

Formula
Be5Re4
Alex-ID
agm005505049
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
100.92
ų
Cell a
5.8085
Å
Cell b
5.8085
Å
Cell c
5.8085
Å
α angle
94.47
°
β angle
94.47
°
γ angle
147.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be5Re4
Be
5.00 · 55.6%
Re
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3103
eV/atom
Formation energy
-0.0368
eV/atom
Corrected total energy
-68.7544
eV
Raw total energy
-68.7543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
4.9861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

BeRe2 Be2Re

Computed at

2023-03-19 11:58:37.000808

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: agm005505049).

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 agm005505049
data_agm005505049
_cell_length_a     5.80847
_cell_length_b     5.80847
_cell_length_c     5.80847
_cell_angle_alpha  94.47371
_cell_angle_beta   94.47371
_cell_angle_gamma  147.56462
_cell_volume       100.92445
_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 0.00000 0.00000 1.00000
  Be2 Be 0.68228 0.31772 0.00000 1.00000
  Be3 Be 0.31772 0.68228 0.00000 1.00000
  Be4 Be 0.31772 0.31772 0.63544 1.00000
  Be5 Be 0.68228 0.68228 0.36456 1.00000
  Re1 Re 0.70106 0.00000 0.70106 1.00000
  Re2 Re 0.29894 0.00000 0.29894 1.00000
  Re3 Re 0.00000 0.29894 0.29894 1.00000
  Re4 Re 0.00000 0.70106 0.70106 1.00000
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