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BaReH8

Alexandria ALEX

Alex-ID: agm080914644 · Space group: I4mm (#107)

Basic Information

Formula
BaReH8
Alex-ID
agm080914644
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
111.03
ų
Cell a
5.3906
Å
Cell b
5.4007
Å
Cell c
5.3920
Å
α angle
59.98
°
β angle
60.10
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaReH8
Ba
1.00 · 10.0%
Re
1.00 · 10.0%
H
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0943
eV/atom
Formation energy
-0.3042
eV/atom
Corrected total energy
-43.3306
eV
Raw total energy
-43.3306
eV

Electronic Structure

Indirect band gap
0.3465
eV
Direct band gap
1.0896
eV
DOS at Fermi level
-0.0182
Total magnetisation
1.0008
μB

Additional Information

Prototype ID

ABC8_359_spg79

Decomposition

Ba2ReH9 BaReH9 Re

Computed at

2025-03-10 07:31:42

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: agm080914644).

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 agm080914644
data_agm080914644
_cell_length_a     5.39061
_cell_length_b     5.40065
_cell_length_c     5.39203
_cell_angle_alpha  59.98005
_cell_angle_beta   60.09842
_cell_angle_gamma  59.95928
_cell_volume       111.03097
_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 0.94225 0.85753 0.14241 1.00000
  Re1 Re 0.41599 0.38415 0.61587 1.00000
  H1 H 0.45329 0.34681 0.30297 1.00000
  H2 H 0.21640 0.29240 0.99867 1.00000
  H3 H 0.45276 0.69717 0.30334 1.00000
  H4 H 0.10352 0.34561 0.65363 1.00000
  H5 H 0.50842 0.00138 0.70693 1.00000
  H6 H 0.50643 0.58500 0.70716 1.00000
  H7 H 0.79869 0.29365 0.41528 1.00000
  H8 H 0.10225 0.69630 0.65374 1.00000
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