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KAsI4

Alexandria ALEX

Alex-ID: agm003736660 · Space group: C2/c (#15)

Basic Information

Formula
KAsI4
Alex-ID
agm003736660
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
533.19
ų
Cell a
8.7539
Å
Cell b
7.5343
Å
Cell c
9.7434
Å
α angle
105.40
°
β angle
110.19
°
γ angle
105.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAsI4
K
2.00 · 16.7%
As
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.5769
eV/atom
Corrected total energy
-30.8268
eV
Raw total energy
-30.8268
eV

Electronic Structure

Indirect band gap
2.1723
eV
Direct band gap
2.2492
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1119_spg15

Decomposition

AsI3 KI

Computed at

2022-04-18 14:41:52.214593

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: agm003736660).

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 agm003736660
data_agm003736660
_cell_length_a     8.75386
_cell_length_b     7.53427
_cell_length_c     9.74341
_cell_angle_alpha  105.40396
_cell_angle_beta   110.18593
_cell_angle_gamma  105.62745
_cell_volume       533.18800
_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
  K1 K 0.40497 0.65497 0.30994 1.00000
  K2 K 0.59503 0.34503 0.69006 1.00000
  As1 As 0.08160 0.83160 0.66321 1.00000
  As2 As 0.91840 0.16840 0.33679 1.00000
  I1 I 0.97885 0.27504 0.11172 1.00000
  I2 I 0.63287 0.83668 0.11172 1.00000
  I3 I 0.26827 0.57078 0.61039 1.00000
  I4 I 0.73173 0.42922 0.38961 1.00000
  I5 I 0.15789 0.96039 0.38961 1.00000
  I6 I 0.36713 0.16332 0.88828 1.00000
  I7 I 0.84211 0.03961 0.61039 1.00000
  I8 I 0.02115 0.72496 0.88828 1.00000
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