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As3HI5

Alexandria ALEX

Alex-ID: agm072807740 · Space group: P1 (#1)

Basic Information

Formula
As3HI5
Alex-ID
agm072807740
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
401.78
ų
Cell a
3.9815
Å
Cell b
10.4985
Å
Cell c
9.7578
Å
α angle
96.87
°
β angle
95.02
°
γ angle
84.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As3HI5
As
3.00 · 33.3%
H
1.00 · 11.1%
I
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1578
eV/atom
Formation energy
0.0101
eV/atom
Corrected total energy
-24.8484
eV
Raw total energy
-24.8484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1445_spg1

Decomposition

AsH As AsI3

Computed at

2024-09-25 21:47:09.428727

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: agm072807740).

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 agm072807740
data_agm072807740
_cell_length_a     3.98152
_cell_length_b     10.49854
_cell_length_c     9.75778
_cell_angle_alpha  96.86704
_cell_angle_beta   95.02076
_cell_angle_gamma  84.32417
_cell_volume       401.78097
_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 0.43051 0.22476 0.41536 1.00000
  As2 As 0.72116 0.64150 0.91786 1.00000
  As3 As 0.27335 0.50426 0.98226 1.00000
  H1 H 0.08762 0.97005 0.03051 1.00000
  I1 I 0.98929 0.05144 0.48440 1.00000
  I2 I 0.91675 0.76232 0.16235 1.00000
  I3 I 0.28842 0.06557 0.95084 1.00000
  I4 I 0.86720 0.38727 0.32496 1.00000
  I5 I 0.42570 0.39283 0.73147 1.00000
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