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Ba4H7Ir

Alexandria ALEX

Alex-ID: agm007335385 · Space group: C2/m (#12)

Basic Information

Formula
Ba4H7Ir
Alex-ID
agm007335385
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.14
ų
Cell a
8.0121
Å
Cell b
8.0121
Å
Cell c
11.0472
Å
α angle
46.29
°
β angle
46.29
°
γ angle
29.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4H7Ir
Ba
4.00 · 33.3%
H
7.00 · 58.3%
Ir
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-0.4899
eV/atom
Corrected total energy
-45.1088
eV
Raw total energy
-45.1088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
2.3830
Total magnetisation
0.8448
μB

Additional Information

Prototype ID

AB4C7_20_spg12

Decomposition

Ba2H4Ir BaH2 Ba6Ir

Computed at

2024-03-16 01:10:14.134776

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: agm007335385).

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 agm007335385
data_agm007335385
_cell_length_a     8.01211
_cell_length_b     8.01211
_cell_length_c     11.04722
_cell_angle_alpha  46.29230
_cell_angle_beta   46.29230
_cell_angle_gamma  29.61968
_cell_volume       245.14088
_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 0.74712 0.74712 0.32623 1.00000
  Ba2 Ba 0.25288 0.25288 0.67377 1.00000
  Ba3 Ba 0.42487 0.42487 0.81436 1.00000
  Ba4 Ba 0.57513 0.57513 0.18564 1.00000
  H1 H 0.66011 0.66011 0.64190 1.00000
  H2 H 0.33989 0.33989 0.35810 1.00000
  H3 H 0.86076 0.86076 0.71273 1.00000
  H4 H 0.13924 0.13924 0.28727 1.00000
  H5 H 0.81180 0.81180 0.02847 1.00000
  H6 H 0.50000 0.50000 0.50000 1.00000
  H7 H 0.18820 0.18820 0.97153 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
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