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K8SrI4

Alexandria ALEX

Alex-ID: agm098181784 · Space group: P1 (#1)

Basic Information

Formula
K8SrI4
Alex-ID
agm098181784
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
761.43
ų
Cell a
4.6759
Å
Cell b
13.1354
Å
Cell c
14.8328
Å
α angle
56.70
°
β angle
89.73
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8SrI4
K
8.00 · 61.5%
Sr
1.00 · 7.7%
I
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
-0.7810
eV/atom
Corrected total energy
-26.8603
eV
Raw total energy
-26.8603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.0669
Total magnetisation
0.2082
μB

Additional Information

Prototype ID

AB4C8_1664_spg8

Decomposition

K Sr KI

Computed at

2025-06-16 07:43:45

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: agm098181784).

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 agm098181784
data_agm098181784
_cell_length_a     4.67590
_cell_length_b     13.13541
_cell_length_c     14.83275
_cell_angle_alpha  56.70015
_cell_angle_beta   89.73453
_cell_angle_gamma  90.04674
_cell_volume       761.42916
_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 0.84377 0.99541 0.32472 1.00000
  K2 K 0.84565 0.71849 0.04086 1.00000
  K3 K 0.85095 0.55460 0.65088 1.00000
  K4 K 0.84259 0.12840 0.73407 1.00000
  K5 K 0.35694 0.67569 0.34509 1.00000
  K6 K 0.35293 0.31271 0.37850 1.00000
  K7 K 0.33933 0.38119 0.02383 1.00000
  K8 K 0.34623 0.84268 0.68751 1.00000
  Sr1 Sr 0.33702 0.01947 0.03889 1.00000
  I1 I 0.83857 0.25527 0.90132 1.00000
  I2 I 0.84308 0.62062 0.85539 1.00000
  I3 I 0.85357 0.42842 0.49125 1.00000
  I4 I 0.84935 0.06706 0.52770 1.00000
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