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Be2Re3

Alexandria ALEX

Alex-ID: agm005508239 · Space group: Fddd (#70)

Basic Information

Formula
Be2Re3
Alex-ID
agm005508239
Elements
2
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
126.38
ų
Cell a
7.6191
Å
Cell b
6.7265
Å
Cell c
4.8771
Å
α angle
80.37
°
β angle
60.50
°
γ angle
39.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Re3
Be
4.00 · 40.0%
Re
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4555
eV/atom
Formation energy
0.1612
eV/atom
Corrected total energy
-87.9814
eV
Raw total energy
-87.9814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
7.3606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_588_spg43

Decomposition

BeRe2 Be2Re

Computed at

2023-03-19 17:26:41.743321

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: agm005508239).

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 agm005508239
data_agm005508239
_cell_length_a     7.61911
_cell_length_b     6.72647
_cell_length_c     4.87707
_cell_angle_alpha  80.36590
_cell_angle_beta   60.50408
_cell_angle_gamma  39.13002
_cell_volume       126.38446
_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 0.95369 0.15351 0.54637 1.00000
  Be2 Be 0.34644 0.54637 0.15351 1.00000
  Be3 Be 0.09649 0.29631 0.90356 1.00000
  Be4 Be 0.70363 0.90356 0.29631 1.00000
  Re1 Re 0.51222 0.71224 0.48783 1.00000
  Re2 Re 0.28771 0.48783 0.71224 1.00000
  Re3 Re 0.53776 0.73778 0.96229 1.00000
  Re4 Re 0.76217 0.96229 0.73778 1.00000
  Re5 Re 0.89994 0.10006 0.10006 1.00000
  Re6 Re 0.14994 0.35006 0.35006 1.00000
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