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Ba8H2Ir

Alexandria ALEX

Alex-ID: agm005840554 · Space group: C2/m (#12)

Basic Information

Formula
Ba8H2Ir
Alex-ID
agm005840554
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
530.93
ų
Cell a
7.4324
Å
Cell b
8.9555
Å
Cell c
8.9555
Å
α angle
63.01
°
β angle
91.46
°
γ angle
91.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8H2Ir
Ba
8.00 · 72.7%
H
2.00 · 18.2%
Ir
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.2118
eV/atom
Corrected total energy
-33.0528
eV
Raw total energy
-33.0528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
10.3107
Total magnetisation
1.0102
μB

Additional Information

Prototype ID

AB2C8_146_spg12

Decomposition

BaH2 Ba6Ir Ba

Computed at

2023-07-10 06:09:51.573235

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: agm005840554).

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 agm005840554
data_agm005840554
_cell_length_a     7.43235
_cell_length_b     8.95549
_cell_length_c     8.95549
_cell_angle_alpha  63.01181
_cell_angle_beta   91.46002
_cell_angle_gamma  91.46051
_cell_volume       530.92987
_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 0.77329 0.87088 0.31645 1.00000
  Ba2 Ba 0.22670 0.68355 0.12912 1.00000
  Ba3 Ba 0.72776 0.84264 0.84264 1.00000
  Ba4 Ba 0.27224 0.15736 0.15736 1.00000
  Ba5 Ba 0.77330 0.31645 0.87088 1.00000
  Ba6 Ba 0.22671 0.12912 0.68355 1.00000
  Ba7 Ba 0.27725 0.66006 0.66006 1.00000
  Ba8 Ba 0.72275 0.33994 0.33994 1.00000
  H1 H 0.36487 0.82429 0.82429 1.00000
  H2 H 0.63513 0.17571 0.17571 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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