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Cs2KErI6

Alexandria ALEX

Alex-ID: agm016939717 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs2KErI6
Alex-ID
agm016939717
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,018.87
ų
Cell a
8.7399
Å
Cell b
9.2240
Å
Cell c
15.3314
Å
α angle
90.00
°
β angle
124.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KErI6
Cs
4.00 · 20.0%
K
2.00 · 10.0%
Er
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4968
eV/atom
Corrected total energy
-63.2876
eV
Raw total energy
-63.2876
eV

Electronic Structure

Indirect band gap
3.6761
eV
Direct band gap
3.7134
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Cs3Er2I9 KI CsI

Computed at

2024-12-31 10:05:25

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: agm016939717).

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 agm016939717
data_agm016939717
_cell_length_a     8.73985
_cell_length_b     9.22403
_cell_length_c     15.33143
_cell_angle_alpha  90.00000
_cell_angle_beta   124.47751
_cell_angle_gamma  90.00000
_cell_volume       1018.86902
_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
  Cs1 Cs 0.22555 0.57275 0.75055 1.00000
  Cs2 Cs 0.22555 0.92725 0.25055 1.00000
  Cs3 Cs 0.77445 0.42725 0.24945 1.00000
  Cs4 Cs 0.77445 0.07275 0.74945 1.00000
  K1 K 0.00000 0.50000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  I1 I 0.17570 0.81973 0.95872 1.00000
  I2 I 0.17570 0.68027 0.45872 1.00000
  I3 I 0.82430 0.18027 0.04128 1.00000
  I4 I 0.82430 0.31973 0.54128 1.00000
  I5 I 0.72080 0.77591 0.54316 1.00000
  I6 I 0.72080 0.72409 0.04316 1.00000
  I7 I 0.27920 0.22409 0.45684 1.00000
  I8 I 0.27920 0.27591 0.95684 1.00000
  I9 I 0.35403 0.98297 0.76874 1.00000
  I10 I 0.35403 0.51703 0.26874 1.00000
  I11 I 0.64597 0.01703 0.23126 1.00000
  I12 I 0.64597 0.48297 0.73126 1.00000
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