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BaRe5

Alexandria ALEX

Alex-ID: agm005458802 · Space group: Amm2 (#38)

Basic Information

Formula
BaRe5
Alex-ID
agm005458802
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
119.75
ų
Cell a
9.8125
Å
Cell b
9.8125
Å
Cell c
4.2636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
163.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaRe5
Ba
1.00 · 16.7%
Re
5.00 · 83.3%

Energy & Stability

Energy above hull
0.6477
eV/atom
Formation energy
0.6477
eV/atom
Corrected total energy
-60.2773
eV
Raw total energy
-60.2773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_266_spg38

Decomposition

Re Ba

Computed at

2023-03-22 15:20:45.936154

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: agm005458802).

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 agm005458802
data_agm005458802
_cell_length_a     9.81245
_cell_length_b     9.81245
_cell_length_c     4.26361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  163.04000
_cell_volume       119.74969
_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
  Ba1 Ba 0.01158 0.98842 0.00000 1.00000
  Re1 Re 0.31577 0.68423 0.00000 1.00000
  Re2 Re 0.69170 0.30830 0.00000 1.00000
  Re3 Re 0.39129 0.60871 0.50000 1.00000
  Re4 Re 0.77184 0.22816 0.50000 1.00000
  Re5 Re 0.15116 0.84884 0.50000 1.00000
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