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KLa2AgI8

Alexandria ALEX

Alex-ID: agm004913640 · Space group: P2/m (#10)

Basic Information

Formula
KLa2AgI8
Alex-ID
agm004913640
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
568.05
ų
Cell a
7.8672
Å
Cell b
7.5334
Å
Cell c
9.6386
Å
α angle
90.01
°
β angle
89.97
°
γ angle
83.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLa2AgI8
K
1.00 · 8.3%
La
2.00 · 16.7%
Ag
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-1.2529
eV/atom
Corrected total energy
-41.2447
eV
Raw total energy
-41.2447
eV

Electronic Structure

Indirect band gap
2.1316
eV
Direct band gap
2.1521
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

K2LaI5 LaI3 AgI

Computed at

2023-01-01 22:25:47.258706

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: agm004913640).

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 agm004913640
data_agm004913640
_cell_length_a     7.86721
_cell_length_b     7.53339
_cell_length_c     9.63864
_cell_angle_alpha  90.01295
_cell_angle_beta   89.97410
_cell_angle_gamma  83.92891
_cell_volume       568.04754
_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 0.00000 0.00000 0.50000 1.00000
  La1 La 0.50008 0.50031 0.75817 1.00000
  La2 La 0.49992 0.49969 0.24183 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  I1 I 0.15923 0.75572 0.21962 1.00000
  I2 I 0.64701 0.73221 0.00016 1.00000
  I3 I 0.84069 0.24370 0.21941 1.00000
  I4 I 0.84077 0.24428 0.78038 1.00000
  I5 I 0.35299 0.26779 0.99984 1.00000
  I6 I 0.15931 0.75630 0.78059 1.00000
  I7 I 0.63970 0.72013 0.49981 1.00000
  I8 I 0.36030 0.27987 0.50019 1.00000
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