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BeReTc

Alexandria ALEX

Alex-ID: agm005688343 · Space group: Fmmm (#69)

Basic Information

Formula
BeReTc
Alex-ID
agm005688343
Elements
3
Sites
6
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
73.35
ų
Cell a
4.6100
Å
Cell b
4.6100
Å
Cell c
4.6063
Å
α angle
104.43
°
β angle
104.43
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeReTc
Be
2.00 · 33.3%
Re
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2795
eV/atom
Corrected total energy
-54.7579
eV
Raw total energy
-54.7579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
4.2750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7766_spg74

Decomposition

BeReTc

Computed at

2023-06-17 00:54:56.875919

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: agm005688343).

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 agm005688343
data_agm005688343
_cell_length_a     4.61004
_cell_length_b     4.61004
_cell_length_c     4.60629
_cell_angle_alpha  104.43037
_cell_angle_beta   104.43037
_cell_angle_gamma  120.13235
_cell_volume       73.35234
_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 0.75000 0.25000 0.50000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Re1 Re 0.33843 0.66157 0.00000 1.00000
  Re2 Re 0.66157 0.33843 1.00000 1.00000
  Tc1 Tc 0.16178 0.16178 0.32355 1.00000
  Tc2 Tc 0.83822 0.83822 0.67645 1.00000
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