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Re2B

Alexandria ALEX

Alex-ID: agm005541541 · Space group: Fddd (#70)

Basic Information

Formula
Re2B
Alex-ID
agm005541541
Elements
2
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
141.27
ų
Cell a
4.5552
Å
Cell b
4.5845
Å
Cell c
8.1208
Å
α angle
81.99
°
β angle
73.71
°
γ angle
60.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2B
Re
8.00 · 66.7%
B
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-0.1688
eV/atom
Corrected total energy
-128.3207
eV
Raw total energy
-128.3207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0642
eV
DOS at Fermi level
5.5118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_212_spg70

Decomposition

ReB Re3B

Computed at

2023-05-28 09:49:37.773522

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: agm005541541).

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 agm005541541
data_agm005541541
_cell_length_a     4.55517
_cell_length_b     4.58448
_cell_length_c     8.12079
_cell_angle_alpha  81.99038
_cell_angle_beta   73.71169
_cell_angle_gamma  60.21123
_cell_volume       141.27100
_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 0.41891 0.16218 0.50000 1.00000
  Re2 Re 0.08109 0.83782 0.50000 1.00000
  Re3 Re 0.33109 0.33782 1.00000 1.00000
  Re4 Re 0.66891 0.66218 0.00000 1.00000
  Re5 Re 0.08350 0.00001 0.83301 1.00000
  Re6 Re 0.91650 0.00000 0.16699 1.00000
  Re7 Re 0.66650 0.50000 0.66699 1.00000
  Re8 Re 0.83350 0.50000 0.33301 1.00000
  B1 B 0.12567 0.49999 0.74866 1.00000
  B2 B 0.37434 0.49999 0.25134 1.00000
  B3 B 0.62433 0.00001 0.75134 1.00000
  B4 B 0.37566 0.00001 0.24866 1.00000
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