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Cs2KErI6

Alexandria ALEX

Alex-ID: agm015966348 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Cs2KErI6
Alex-ID
agm015966348
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
515.67
ų
Cell a
8.8407
Å
Cell b
8.8407
Å
Cell c
8.8407
Å
α angle
62.49
°
β angle
62.49
°
γ angle
62.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KErI6
Cs
2.00 · 20.0%
K
1.00 · 10.0%
Er
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.4898
eV/atom
Corrected total energy
-31.5762
eV
Raw total energy
-31.5762
eV

Electronic Structure

Indirect band gap
3.6585
eV
Direct band gap
3.6753
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_438_spg1

Decomposition

Cs2KErI6

Computed at

2024-12-05 10:00:19

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: agm015966348).

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 agm015966348
data_agm015966348
_cell_length_a     8.84068
_cell_length_b     8.84068
_cell_length_c     8.84068
_cell_angle_alpha  62.48717
_cell_angle_beta   62.48717
_cell_angle_gamma  62.48717
_cell_volume       515.67067
_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 0.44425 0.44425 0.44425 1.00000
  Cs2 Cs 0.92264 0.92264 0.92264 1.00000
  K1 K 0.18384 0.18384 0.18384 1.00000
  Er1 Er 0.68389 0.68389 0.68389 1.00000
  I1 I 0.46599 0.98884 0.84180 1.00000
  I2 I 0.84180 0.46599 0.98884 1.00000
  I3 I 0.98884 0.84180 0.46599 1.00000
  I4 I 0.52561 0.90268 0.37936 1.00000
  I5 I 0.37936 0.52561 0.90268 1.00000
  I6 I 0.90268 0.37936 0.52561 1.00000
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