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Cs7K

Alexandria ALEX

Alex-ID: agm048411642 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs7K
Alex-ID
agm048411642
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
879.65
ų
Cell a
16.1074
Å
Cell b
16.1074
Å
Cell c
7.5880
Å
α angle
76.39
°
β angle
103.61
°
γ angle
152.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs7K
Cs
7.00 · 87.5%
K
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
0.0061
eV/atom
Corrected total energy
-7.0487
eV
Raw total energy
-7.0487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0422
eV
DOS at Fermi level
9.3652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_6_spg139

Decomposition

Cs6K7 Cs

Computed at

2024-12-05 09:30:39

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: agm048411642).

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 agm048411642
data_agm048411642
_cell_length_a     16.10741
_cell_length_b     16.10741
_cell_length_c     7.58796
_cell_angle_alpha  76.39388
_cell_angle_beta   103.60612
_cell_angle_gamma  152.57881
_cell_volume       879.65322
_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 0.25017 0.74983 0.25041 1.00000
  Cs2 Cs 0.74983 0.25017 0.74959 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Cs4 Cs 0.11930 0.88070 0.62000 1.00000
  Cs5 Cs 0.61974 0.38026 0.12005 1.00000
  Cs6 Cs 0.88070 0.11930 0.38000 1.00000
  Cs7 Cs 0.38026 0.61974 0.87995 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
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