Navigation

HEAS Data Platform · Materials Science Database

Cs14KO

Alexandria ALEX

Alex-ID: agm005752836 · Space group: Amm2 (#38)

Basic Information

Formula
Cs14KO
Alex-ID
agm005752836
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
1,657.11
ų
Cell a
10.9670
Å
Cell b
10.9670
Å
Cell c
14.0209
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs14KO
Cs
14.00 · 87.5%
K
1.00 · 6.3%
O
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.2183
eV/atom
Corrected total energy
-21.5435
eV
Raw total energy
-20.8412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_12_spg38

Decomposition

Cs7O K9O2 Cs

Computed at

2023-07-21 00:51:30.648410

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: agm005752836).

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 agm005752836
data_agm005752836
_cell_length_a     10.96698
_cell_length_b     10.96698
_cell_length_c     14.02090
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.68707
_cell_volume       1657.10830
_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 0.11521 0.88479 0.00000 1.00000
  Cs2 Cs 0.56005 0.43995 0.00000 1.00000
  Cs3 Cs 0.04602 0.32108 0.50000 1.00000
  Cs4 Cs 0.06459 0.38101 0.00000 1.00000
  Cs5 Cs 0.67892 0.95398 0.50000 1.00000
  Cs6 Cs 0.61899 0.93541 0.00000 1.00000
  Cs7 Cs 0.41144 0.18840 0.70841 1.00000
  Cs8 Cs 0.41144 0.18840 0.29159 1.00000
  Cs9 Cs 0.81160 0.58856 0.70841 1.00000
  Cs10 Cs 0.81160 0.58856 0.29159 1.00000
  Cs11 Cs 0.32637 0.67363 0.71030 1.00000
  Cs12 Cs 0.32637 0.67363 0.28970 1.00000
  Cs13 Cs 0.91050 0.08950 0.70641 1.00000
  Cs14 Cs 0.91050 0.08950 0.29359 1.00000
  K1 K 0.07413 0.92587 0.50000 1.00000
  O1 O 0.92225 0.07775 0.50000 1.00000
Get direct link