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AsI

Alexandria ALEX

Alex-ID: agm002136251 · Space group: C2/m (#12)

Basic Information

Formula
AsI
Alex-ID
agm002136251
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.63
ų
Cell a
3.9440
Å
Cell b
8.2353
Å
Cell c
10.0684
Å
α angle
96.06
°
β angle
90.00
°
γ angle
103.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsI
I
4.00 · 50.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.0946
eV/atom
Corrected total energy
-25.5554
eV
Raw total energy
-25.5554
eV

Electronic Structure

Indirect band gap
0.9929
eV
Direct band gap
1.1739
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_288_spg12

Decomposition

AsI3 As

Computed at

2018-05-27 02:10:43

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: agm002136251).

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 agm002136251
data_agm002136251
_cell_length_a     3.94404
_cell_length_b     8.23527
_cell_length_c     10.06842
_cell_angle_alpha  96.06274
_cell_angle_beta   90.00000
_cell_angle_gamma  103.85469
_cell_volume       315.62613
_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
  I1 I 0.42523 0.85046 0.77502 1.00000
  I2 I 0.57477 0.14954 0.22498 1.00000
  I3 I 0.83437 0.66873 0.34057 1.00000
  I4 I 0.16563 0.33127 0.65943 1.00000
  As1 As 0.19887 0.39774 0.01028 1.00000
  As2 As 0.79407 0.58815 0.73476 1.00000
  As3 As 0.20593 0.41185 0.26524 1.00000
  As4 As 0.80113 0.60226 0.98972 1.00000
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