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Ba2H4Ru

Alexandria ALEX

Alex-ID: agm006428166 · Space group: C2/m (#12)

Basic Information

Formula
Ba2H4Ru
Alex-ID
agm006428166
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.05
ų
Cell a
6.0022
Å
Cell b
5.4331
Å
Cell c
8.3271
Å
α angle
77.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2H4Ru
Ba
4.00 · 28.6%
H
8.00 · 57.1%
Ru
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1226
eV/atom
Formation energy
-0.4186
eV/atom
Corrected total energy
-58.0206
eV
Raw total energy
-58.0206
eV

Electronic Structure

Indirect band gap
0.9275
eV
Direct band gap
1.0872
eV
DOS at Fermi level
-0.2017
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_5349_spg15

Decomposition

Ba2H6Ru Ba Ru

Computed at

2024-02-27 20:08:27.174744

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: agm006428166).

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 agm006428166
data_agm006428166
_cell_length_a     6.00222
_cell_length_b     5.43312
_cell_length_c     8.32709
_cell_angle_alpha  77.43195
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.04628
_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 0.25444 0.48505 1.00000
  Ba2 Ba 0.25000 0.74556 0.51495 1.00000
  Ba3 Ba 0.25000 0.75404 0.98558 1.00000
  Ba4 Ba 0.75000 0.24596 0.01442 1.00000
  H1 H 0.46532 0.75133 0.25002 1.00000
  H2 H 0.75000 0.77009 0.45744 1.00000
  H3 H 0.25000 0.22991 0.54256 1.00000
  H4 H 0.03468 0.75133 0.25002 1.00000
  H5 H 0.25000 0.26981 0.95719 1.00000
  H6 H 0.96532 0.24867 0.74998 1.00000
  H7 H 0.53468 0.24867 0.74998 1.00000
  H8 H 0.75000 0.73019 0.04281 1.00000
  Ru1 Ru 0.75000 0.75031 0.25006 1.00000
  Ru2 Ru 0.25000 0.24969 0.74994 1.00000
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