Navigation

HEAS Data Platform · Materials Science Database

BaRe

Alexandria ALEX

Alex-ID: agm005496306 · Space group: Pnma (#62)

Basic Information

Formula
BaRe
Alex-ID
agm005496306
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
257.22
ų
Cell a
3.9424
Å
Cell b
6.6083
Å
Cell c
9.8733
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaRe
Ba
4.00 · 50.0%
Re
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7357
eV/atom
Formation energy
0.7357
eV/atom
Corrected total energy
-51.5977
eV
Raw total energy
-51.5977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
10.7945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_515_spg62

Decomposition

Re Ba

Computed at

2023-03-18 08:52:43.195696

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: agm005496306).

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 agm005496306
data_agm005496306
_cell_length_a     3.94237
_cell_length_b     6.60827
_cell_length_c     9.87326
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.22086
_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 0.75000 0.89516 0.18014 1.00000
  Ba2 Ba 0.25000 0.39516 0.31986 1.00000
  Ba3 Ba 0.75000 0.60484 0.68014 1.00000
  Ba4 Ba 0.25000 0.10484 0.81986 1.00000
  Re1 Re 0.75000 0.41097 0.03148 1.00000
  Re2 Re 0.25000 0.91097 0.46852 1.00000
  Re3 Re 0.75000 0.08903 0.53148 1.00000
  Re4 Re 0.25000 0.58903 0.96852 1.00000
Get direct link