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Be8Fe3Re

Alexandria ALEX

Alex-ID: agm006020331 · Space group: P3m1 (#156)

Basic Information

Formula
Be8Fe3Re
Alex-ID
agm006020331
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
106.90
ų
Cell a
4.2274
Å
Cell b
4.2274
Å
Cell c
6.9071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be8Fe3Re
Be
8.00 · 66.7%
Fe
3.00 · 25.0%
Re
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.2745
eV/atom
Corrected total energy
-70.9400
eV
Raw total energy
-70.9400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
4.5542
Total magnetisation
5.4788
μB

Additional Information

Prototype ID

AB3C8_203_spg156

Decomposition

Be2Re Be2Fe

Computed at

2023-09-07 17:47:25.900986

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: agm006020331).

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 agm006020331
data_agm006020331
_cell_length_a     4.22737
_cell_length_b     4.22737
_cell_length_c     6.90710
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       106.89728
_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 0.33333 0.66667 0.49887 1.00000
  Be2 Be 0.33333 0.66667 0.00445 1.00000
  Be3 Be 0.50254 0.00508 0.75384 1.00000
  Be4 Be 0.50254 0.49746 0.75384 1.00000
  Be5 Be 0.99492 0.49746 0.75384 1.00000
  Be6 Be 0.16274 0.32548 0.24589 1.00000
  Be7 Be 0.16274 0.83726 0.24589 1.00000
  Be8 Be 0.67452 0.83726 0.24589 1.00000
  Fe1 Fe 0.66667 0.33333 0.43686 1.00000
  Fe2 Fe 0.66667 0.33333 0.06101 1.00000
  Fe3 Fe 0.00000 0.00000 0.93974 1.00000
  Re1 Re 0.00000 0.00000 0.55992 1.00000
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