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BeCd2Re

Alexandria ALEX

Alex-ID: agm002800531 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
BeCd2Re
Alex-ID
agm002800531
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
138.81
ų
Cell a
3.7696
Å
Cell b
3.7696
Å
Cell c
10.1256
Å
α angle
79.27
°
β angle
79.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCd2Re
Re
2.00 · 25.0%
Be
2.00 · 25.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
1.1508
eV/atom
Formation energy
0.9867
eV/atom
Corrected total energy
-28.1489
eV
Raw total energy
-28.1489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
5.2005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Be2Re Cd BeRe2

Computed at

2016-11-02 12:35:31

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: agm002800531).

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 agm002800531
data_agm002800531
_cell_length_a     3.76956
_cell_length_b     3.76956
_cell_length_c     10.12559
_cell_angle_alpha  79.27237
_cell_angle_beta   79.27237
_cell_angle_gamma  90.00000
_cell_volume       138.80581
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Cd1 Cd 0.62304 0.12500 0.25000 1.00000
  Cd2 Cd 0.12696 0.62500 0.25000 1.00000
  Cd3 Cd 0.37500 0.37696 0.75000 1.00000
  Cd4 Cd 0.87500 0.87304 0.75000 1.00000
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