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As(H2I)2

Alexandria ALEX

Alex-ID: agm003445656 · Space group: Cm (#8)

Basic Information

Formula
As(H2I)2
Alex-ID
agm003445656
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
178.44
ų
Cell a
6.0327
Å
Cell b
6.0327
Å
Cell c
6.2986
Å
α angle
107.17
°
β angle
105.52
°
γ angle
114.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As(H2I)2
As
1.00 · 14.3%
H
4.00 · 57.1%
I
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1362
eV/atom
Formation energy
0.0166
eV/atom
Corrected total energy
-20.5925
eV
Raw total energy
-20.5925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1283_spg8

Decomposition

AsH H9I AsI3

Computed at

2022-02-17 16:36:41.961668

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: agm003445656).

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 agm003445656
data_agm003445656
_cell_length_a     6.03268
_cell_length_b     6.03268
_cell_length_c     6.29857
_cell_angle_alpha  107.16719
_cell_angle_beta   105.51688
_cell_angle_gamma  114.36302
_cell_volume       178.44243
_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 0.99417 0.00371 0.99788 1.00000
  H1 H 0.90136 0.19232 0.09368 1.00000
  H2 H 0.19622 0.02024 0.21646 1.00000
  H3 H 0.12679 0.07665 0.83643 1.00000
  H4 H 0.75978 0.70963 0.83643 1.00000
  I1 I 0.76039 0.24827 0.50956 1.00000
  I2 I 0.26129 0.74917 0.50956 1.00000
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