Navigation

HEAS Data Platform · Materials Science Database

Ba2ReBr

Alexandria ALEX

Alex-ID: agm002804064 · Space group: I-42d (#122)

Basic Information

Formula
Ba2ReBr
Alex-ID
agm002804064
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
322.66
ų
Cell a
8.3363
Å
Cell b
8.3363
Å
Cell c
7.5036
Å
α angle
56.26
°
β angle
56.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ReBr
Re
2.00 · 25.0%
Ba
4.00 · 50.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2142
eV/atom
Formation energy
0.3828
eV/atom
Corrected total energy
-32.8702
eV
Raw total energy
-32.8702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.4021
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2_159_spg122

Decomposition

Ba Re BaBr2

Computed at

2016-03-16 22:05:54

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: agm002804064).

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 agm002804064
data_agm002804064
_cell_length_a     8.33631
_cell_length_b     8.33631
_cell_length_c     7.50362
_cell_angle_alpha  56.25584
_cell_angle_beta   56.25584
_cell_angle_gamma  90.00000
_cell_volume       322.66022
_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
  Ba1 Ba 0.64651 0.12500 0.25000 1.00000
  Ba2 Ba 0.10349 0.62500 0.25000 1.00000
  Ba3 Ba 0.37500 0.35349 0.75000 1.00000
  Ba4 Ba 0.87500 0.89651 0.75000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
Get direct link