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KAcSnI6

Alexandria ALEX

Alex-ID: agm005102412 · Space group: P4_2nm (#102)

Basic Information

Formula
KAcSnI6
Alex-ID
agm005102412
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
922.82
ų
Cell a
7.8705
Å
Cell b
7.8705
Å
Cell c
14.8975
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAcSnI6
K
2.00 · 11.1%
Ac
2.00 · 11.1%
Sn
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-1.1555
eV/atom
Corrected total energy
-57.8266
eV
Raw total energy
-57.8266
eV

Electronic Structure

Indirect band gap
2.7798
eV
Direct band gap
2.7849
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

K2AcI5 AcI3 SnI2

Computed at

2022-08-07 20:10:20.367269

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: agm005102412).

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 agm005102412
data_agm005102412
_cell_length_a     7.87049
_cell_length_b     7.87049
_cell_length_c     14.89746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       922.81675
_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 0.50000 0.50000 0.49868 1.00000
  K2 K 0.00000 0.00000 0.99868 1.00000
  Ac1 Ac 0.50000 0.50000 0.83186 1.00000
  Ac2 Ac 0.00000 0.00000 0.33186 1.00000
  Sn1 Sn 0.50000 0.50000 0.16563 1.00000
  Sn2 Sn 0.00000 0.00000 0.66563 1.00000
  I1 I 0.18483 0.81517 0.50419 1.00000
  I2 I 0.81517 0.18483 0.50419 1.00000
  I3 I 0.31517 0.31517 0.00419 1.00000
  I4 I 0.68483 0.68483 0.00419 1.00000
  I5 I 0.20971 0.79029 0.17717 1.00000
  I6 I 0.79029 0.20971 0.17717 1.00000
  I7 I 0.29029 0.29029 0.67717 1.00000
  I8 I 0.70971 0.70971 0.67717 1.00000
  I9 I 0.79428 0.20572 0.82055 1.00000
  I10 I 0.20572 0.79428 0.82055 1.00000
  I11 I 0.70572 0.70572 0.32055 1.00000
  I12 I 0.29428 0.29428 0.32055 1.00000
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