Navigation

HEAS Data Platform · Materials Science Database

As2H7Ir

Alexandria ALEX

Alex-ID: agm006201478 · Space group: C2/m (#12)

Basic Information

Formula
As2H7Ir
Alex-ID
agm006201478
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.80
ų
Cell a
6.2378
Å
Cell b
6.4328
Å
Cell c
6.2918
Å
α angle
44.76
°
β angle
38.18
°
γ angle
45.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2H7Ir
H
7.00 · 70.0%
As
2.00 · 20.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3271
eV/atom
Formation energy
0.1835
eV/atom
Corrected total energy
-39.0035
eV
Raw total energy
-39.0035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6889
eV
DOS at Fermi level
0.8637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_585_spg8

Decomposition

H2 As2Ir

Computed at

2023-10-16 10:13:39

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: agm006201478).

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 agm006201478
data_agm006201478
_cell_length_a     6.23783
_cell_length_b     6.43278
_cell_length_c     6.29183
_cell_angle_alpha  44.76362
_cell_angle_beta   38.17747
_cell_angle_gamma  45.49164
_cell_volume       103.80040
_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
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.21330 0.69776 0.21163 1.00000
  H3 H 0.69072 0.30056 0.16685 1.00000
  H4 H 0.30928 0.69944 0.83315 1.00000
  H5 H 0.81738 0.69946 0.33220 1.00000
  H6 H 0.18262 0.30054 0.66780 1.00000
  H7 H 0.78670 0.30224 0.78837 1.00000
  As1 As 0.61173 0.09957 0.59948 1.00000
  As2 As 0.38827 0.90043 0.40052 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Get direct link