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Re3Bi

Alexandria ALEX

Alex-ID: agm005492452 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Re3Bi
Alex-ID
agm005492452
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
158.01
ų
Cell a
6.5089
Å
Cell b
6.5089
Å
Cell c
4.3066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re3Bi
Re
6.00 · 75.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9866
eV/atom
Formation energy
0.9866
eV/atom
Corrected total energy
-74.5574
eV
Raw total energy
-74.5573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0088
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3_1319_spg194

Decomposition

Bi Re

Computed at

2023-03-20 10:47:56.443858

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: agm005492452).

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 agm005492452
data_agm005492452
_cell_length_a     6.50890
_cell_length_b     6.50890
_cell_length_c     4.30665
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       158.01002
_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 0.13570 0.27140 0.25000 1.00000
  Re2 Re 0.72860 0.86430 0.25000 1.00000
  Re3 Re 0.13570 0.86430 0.25000 1.00000
  Re4 Re 0.86430 0.72860 0.75000 1.00000
  Re5 Re 0.27140 0.13570 0.75000 1.00000
  Re6 Re 0.86430 0.13570 0.75000 1.00000
  Bi1 Bi 0.33333 0.66667 0.75000 1.00000
  Bi2 Bi 0.66667 0.33333 0.25000 1.00000
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