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As(H2Ir)3

Alexandria ALEX

Alex-ID: agm007704424 · Space group: P-1 (#2)

Basic Information

Formula
As(H2Ir)3
Alex-ID
agm007704424
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
185.75
ų
Cell a
5.8342
Å
Cell b
6.4673
Å
Cell c
5.0431
Å
α angle
77.85
°
β angle
93.07
°
γ angle
90.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As(H2Ir)3
As
2.00 · 10.0%
H
12.00 · 60.0%
Ir
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1377
eV/atom
Formation energy
0.0659
eV/atom
Corrected total energy
-100.0238
eV
Raw total energy
-100.0238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1625
eV
DOS at Fermi level
3.9066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_2418_spg15

Decomposition

Ir H2 As2Ir

Computed at

2024-03-05 13:55:49.142099

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: agm007704424).

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 agm007704424
data_agm007704424
_cell_length_a     5.83424
_cell_length_b     6.46729
_cell_length_c     5.04310
_cell_angle_alpha  77.84872
_cell_angle_beta   93.07051
_cell_angle_gamma  90.26549
_cell_volume       185.75030
_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
  As1 As 0.09335 0.27072 0.94771 1.00000
  As2 As 0.90665 0.72928 0.05229 1.00000
  H1 H 0.60349 0.19450 0.07169 1.00000
  H2 H 0.88207 0.32474 0.43689 1.00000
  H3 H 0.39651 0.80550 0.92831 1.00000
  H4 H 0.11793 0.67526 0.56311 1.00000
  H5 H 0.65251 0.19256 0.75844 1.00000
  H6 H 0.18962 0.43621 0.43665 1.00000
  H7 H 0.34749 0.80744 0.24156 1.00000
  H8 H 0.81038 0.56379 0.56335 1.00000
  H9 H 0.42774 0.52556 0.69795 1.00000
  H10 H 0.39387 0.08985 0.62014 1.00000
  H11 H 0.57226 0.47444 0.30205 1.00000
  H12 H 0.60613 0.91015 0.37986 1.00000
  Ir1 Ir 0.61919 0.21104 0.41338 1.00000
  Ir2 Ir 0.38081 0.78896 0.58662 1.00000
  Ir3 Ir 0.87419 0.82902 0.55408 1.00000
  Ir4 Ir 0.29224 0.56171 0.12446 1.00000
  Ir5 Ir 0.12581 0.17098 0.44592 1.00000
  Ir6 Ir 0.70776 0.43829 0.87554 1.00000
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