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Cs11K

Alexandria ALEX

Alex-ID: agm063568073 · Space group: Immm (#71)

Basic Information

Formula
Cs11K
Alex-ID
agm063568073
Elements
2
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
1,343.66
ų
Cell a
14.3323
Å
Cell b
14.3323
Å
Cell c
14.3323
Å
α angle
149.14
°
β angle
115.35
°
γ angle
73.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs11K
Cs
11.00 · 91.7%
K
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
0.0061
eV/atom
Corrected total energy
-10.4500
eV
Raw total energy
-10.4500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
14.5435
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB11_68_spg71

Decomposition

Cs6K7 Cs

Computed at

2024-12-19 05:21:54

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: agm063568073).

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 agm063568073
data_agm063568073
_cell_length_a     14.33230
_cell_length_b     14.33230
_cell_length_c     14.33230
_cell_angle_alpha  149.14164
_cell_angle_beta   115.35282
_cell_angle_gamma  73.34375
_cell_volume       1343.65581
_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 0.90795 0.66387 0.24408 1.00000
  Cs2 Cs 0.41980 0.66387 0.75592 1.00000
  Cs3 Cs 0.73869 0.00000 0.73869 1.00000
  Cs4 Cs 0.26131 0.00000 0.26131 1.00000
  Cs5 Cs 0.58020 0.33613 0.24408 1.00000
  Cs6 Cs 0.09205 0.33613 0.75592 1.00000
  Cs7 Cs 0.33566 0.83566 0.50000 1.00000
  Cs8 Cs 0.16403 0.16403 0.00000 1.00000
  Cs9 Cs 0.00000 0.50000 0.50000 1.00000
  Cs10 Cs 0.83597 0.83597 0.00000 1.00000
  Cs11 Cs 0.66434 0.16434 0.50000 1.00000
  K1 K 0.50000 0.50000 0.00000 1.00000
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