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BaH12Ir5

Alexandria ALEX

Alex-ID: agm006547719 · Space group: P-1 (#2)

Basic Information

Formula
BaH12Ir5
Alex-ID
agm006547719
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
177.17
ų
Cell a
4.9015
Å
Cell b
5.8894
Å
Cell c
8.0394
Å
α angle
95.83
°
β angle
81.98
°
γ angle
129.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaH12Ir5
Ba
1.00 · 5.6%
H
12.00 · 66.7%
Ir
5.00 · 27.8%

Energy & Stability

Energy above hull
0.1744
eV/atom
Formation energy
-0.0303
eV/atom
Corrected total energy
-85.6499
eV
Raw total energy
-85.6499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_25_spg2

Decomposition

Ba3(H6Ir)2 Ir H2

Computed at

2024-02-26 10:34:40

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: agm006547719).

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 agm006547719
data_agm006547719
_cell_length_a     4.90148
_cell_length_b     5.88941
_cell_length_c     8.03941
_cell_angle_alpha  95.82655
_cell_angle_beta   81.97709
_cell_angle_gamma  129.54922
_cell_volume       177.17002
_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 0.00000 0.50000 0.50000 1.00000
  H1 H 0.90942 0.09373 0.20089 1.00000
  H2 H 0.09058 0.90627 0.79911 1.00000
  H3 H 0.88982 0.41253 0.87216 1.00000
  H4 H 0.11018 0.58747 0.12784 1.00000
  H5 H 0.40748 0.00263 0.22208 1.00000
  H6 H 0.59252 0.99737 0.77792 1.00000
  H7 H 0.51663 0.38797 0.26245 1.00000
  H8 H 0.48337 0.61203 0.73755 1.00000
  H9 H 0.71522 0.90178 0.46417 1.00000
  H10 H 0.28478 0.09822 0.53583 1.00000
  H11 H 0.73113 0.61607 0.06306 1.00000
  H12 H 0.26887 0.38393 0.93694 1.00000
  Ir1 Ir 0.12675 0.05951 0.33865 1.00000
  Ir2 Ir 0.87325 0.94049 0.66135 1.00000
  Ir3 Ir 0.32835 0.71554 0.92414 1.00000
  Ir4 Ir 0.67165 0.28446 0.07586 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
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