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BaGe(H3Ir)2

Alexandria ALEX

Alex-ID: agm007996323 · Space group: C2/c (#15)

Basic Information

Formula
BaGe(H3Ir)2
Alex-ID
agm007996323
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
258.34
ų
Cell a
7.6429
Å
Cell b
7.6429
Å
Cell c
4.8711
Å
α angle
81.12
°
β angle
81.12
°
γ angle
109.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGe(H3Ir)2
Ba
2.00 · 10.0%
Ge
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1190
eV/atom
Formation energy
-0.3127
eV/atom
Corrected total energy
-93.6543
eV
Raw total energy
-93.6543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0870
eV
DOS at Fermi level
6.6657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2518_spg15

Decomposition

GeIr Ba3(H6Ir)2 Ir H2

Computed at

2024-03-15 21:29:17.345817

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: agm007996323).

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 agm007996323
data_agm007996323
_cell_length_a     7.64294
_cell_length_b     7.64294
_cell_length_c     4.87106
_cell_angle_alpha  81.11630
_cell_angle_beta   81.11630
_cell_angle_gamma  109.55617
_cell_volume       258.33615
_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 0.17368 0.82632 0.25000 1.00000
  Ba2 Ba 0.82632 0.17368 0.75000 1.00000
  Ge1 Ge 0.55886 0.44114 0.25000 1.00000
  Ge2 Ge 0.44114 0.55886 0.75000 1.00000
  H1 H 0.63439 0.98999 0.38784 1.00000
  H2 H 0.01001 0.36561 0.11216 1.00000
  H3 H 0.36561 0.01001 0.61216 1.00000
  H4 H 0.98999 0.63439 0.88784 1.00000
  H5 H 0.86276 0.85662 0.54030 1.00000
  H6 H 0.14338 0.13724 0.95970 1.00000
  H7 H 0.13724 0.14338 0.45970 1.00000
  H8 H 0.85662 0.86276 0.04030 1.00000
  H9 H 0.52220 0.80607 0.14716 1.00000
  H10 H 0.19393 0.47780 0.35284 1.00000
  H11 H 0.47780 0.19393 0.85284 1.00000
  H12 H 0.80607 0.52220 0.64716 1.00000
  Ir1 Ir 0.79578 0.66759 0.85113 1.00000
  Ir2 Ir 0.33241 0.20422 0.64887 1.00000
  Ir3 Ir 0.20422 0.33241 0.14887 1.00000
  Ir4 Ir 0.66759 0.79578 0.35113 1.00000
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