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B3H9Ir2

Alexandria ALEX

Alex-ID: agm006192249 · Space group: C2/m (#12)

Basic Information

Formula
B3H9Ir2
Alex-ID
agm006192249
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.37
ų
Cell a
5.9434
Å
Cell b
4.4318
Å
Cell c
5.5048
Å
α angle
72.39
°
β angle
89.97
°
γ angle
132.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B3H9Ir2
Ir
2.00 · 14.3%
B
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.4164
eV/atom
Formation energy
0.2855
eV/atom
Corrected total energy
-62.9145
eV
Raw total energy
-62.9145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1642
eV
DOS at Fermi level
2.4862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_845_spg12

Decomposition

B2H5 BIr2 BH9

Computed at

2024-02-01 16:47:02

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: agm006192249).

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 agm006192249
data_agm006192249
_cell_length_a     5.94339
_cell_length_b     4.43180
_cell_length_c     5.50483
_cell_angle_alpha  72.38614
_cell_angle_beta   89.96702
_cell_angle_gamma  132.01203
_cell_volume       98.36881
_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
  Ir1 Ir 0.32446 0.64894 0.76419 1.00000
  Ir2 Ir 0.67554 0.35106 0.23581 1.00000
  B1 B 0.31778 0.63589 0.35888 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
  B3 B 0.68222 0.36412 0.64112 1.00000
  H1 H 0.92821 0.85885 0.26580 1.00000
  H2 H 0.03997 0.41552 0.34467 1.00000
  H3 H 0.50000 0.99999 0.00000 1.00000
  H4 H 0.96003 0.58448 0.65533 1.00000
  H5 H 0.62807 0.58890 0.65473 1.00000
  H6 H 0.37193 0.41110 0.34527 1.00000
  H7 H 0.07179 0.14114 0.73421 1.00000
  H8 H 1.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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