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Bi2H3Ir2

Alexandria ALEX

Alex-ID: agm006298680 · Space group: Cm (#8)

Basic Information

Formula
Bi2H3Ir2
Alex-ID
agm006298680
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
101.92
ų
Cell a
3.1783
Å
Cell b
6.3935
Å
Cell c
5.5758
Å
α angle
70.85
°
β angle
73.35
°
γ angle
90.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2H3Ir2
Bi
2.00 · 28.6%
H
3.00 · 42.9%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1531
eV/atom
Formation energy
0.1212
eV/atom
Corrected total energy
-34.3547
eV
Raw total energy
-34.3547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

BiH9 Ir Bi3Ir

Computed at

2024-02-21 02:32:39

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: agm006298680).

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 agm006298680
data_agm006298680
_cell_length_a     3.17828
_cell_length_b     6.39349
_cell_length_c     5.57578
_cell_angle_alpha  70.85274
_cell_angle_beta   73.35081
_cell_angle_gamma  90.32642
_cell_volume       101.92261
_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
  Bi1 Bi 0.61944 0.29664 0.32519 1.00000
  Bi2 Bi 0.43349 0.67671 0.71163 1.00000
  H1 H 0.84167 0.03065 0.88104 1.00000
  H2 H 0.88900 0.33109 0.79128 1.00000
  H3 H 0.15589 0.69640 0.26656 1.00000
  Ir1 Ir 0.72536 0.76597 0.13005 1.00000
  Ir2 Ir 0.33515 0.20254 0.89426 1.00000
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