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AsH4Ir5

Alexandria ALEX

Alex-ID: agm006516613 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
AsH4Ir5
Alex-ID
agm006516613
Elements
3
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
225.96
ų
Cell a
5.5965
Å
Cell b
5.6876
Å
Cell c
7.0990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsH4Ir5
As
2.00 · 10.0%
H
8.00 · 40.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.3094
eV/atom
Formation energy
0.2376
eV/atom
Corrected total energy
-119.0750
eV
Raw total energy
-119.0750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
6.7086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_150_spg59

Decomposition

Ir H2 As2Ir

Computed at

2024-02-27 15:31:36.711414

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: agm006516613).

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 agm006516613
data_agm006516613
_cell_length_a     5.59650
_cell_length_b     5.68756
_cell_length_c     7.09899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.96391
_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 0.98244 0.00000 0.00000 1.00000
  As2 As 0.01756 0.50000 0.50000 1.00000
  H1 H 0.10466 0.00000 0.65086 1.00000
  H2 H 0.27740 0.73983 0.00000 1.00000
  H3 H 0.27740 0.26017 0.00000 1.00000
  H4 H 0.10466 0.00000 0.34914 1.00000
  H5 H 0.89534 0.50000 0.15086 1.00000
  H6 H 0.72260 0.76017 0.50000 1.00000
  H7 H 0.72260 0.23983 0.50000 1.00000
  H8 H 0.89534 0.50000 0.84914 1.00000
  Ir1 Ir 0.25732 0.74396 0.71903 1.00000
  Ir2 Ir 0.25732 0.25604 0.71903 1.00000
  Ir3 Ir 0.46362 0.50000 0.00000 1.00000
  Ir4 Ir 0.25732 0.74396 0.28097 1.00000
  Ir5 Ir 0.25732 0.25604 0.28097 1.00000
  Ir6 Ir 0.74268 0.75604 0.21903 1.00000
  Ir7 Ir 0.74268 0.24396 0.21903 1.00000
  Ir8 Ir 0.53638 0.00000 0.50000 1.00000
  Ir9 Ir 0.74268 0.24396 0.78097 1.00000
  Ir10 Ir 0.74268 0.75604 0.78097 1.00000
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