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Cs2K5NaHg2

Alexandria ALEX

Alex-ID: agm005143089 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cs2K5NaHg2
Alex-ID
agm005143089
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
1,165.22
ų
Cell a
5.3585
Å
Cell b
14.7462
Å
Cell c
14.7462
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K5NaHg2
Cs
4.00 · 20.0%
K
10.00 · 50.0%
Na
2.00 · 10.0%
Hg
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.0746
eV/atom
Corrected total energy
-20.0224
eV
Raw total energy
-20.0224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Cs6K7 K3Hg Cs2Na3Hg2 Cs

Computed at

2022-07-15 01:35:01.890099

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: agm005143089).

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 agm005143089
data_agm005143089
_cell_length_a     5.35855
_cell_length_b     14.74620
_cell_length_c     14.74620
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1165.21834
_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 0.00000 0.67177 0.17177 1.00000
  Cs2 Cs 0.00000 0.32823 0.82823 1.00000
  Cs3 Cs 0.00000 0.17177 0.32823 1.00000
  Cs4 Cs 0.00000 0.82823 0.67177 1.00000
  K1 K 0.50000 0.20950 0.06987 1.00000
  K2 K 0.50000 0.79050 0.93013 1.00000
  K3 K 0.50000 0.06987 0.79050 1.00000
  K4 K 0.50000 0.70950 0.43013 1.00000
  K5 K 0.50000 0.93013 0.20950 1.00000
  K6 K 0.50000 0.29050 0.56987 1.00000
  K7 K 0.50000 0.56987 0.70950 1.00000
  K8 K 0.50000 0.43013 0.29050 1.00000
  K9 K 0.50000 0.50000 0.00000 1.00000
  K10 K 0.50000 0.00000 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.12530 0.62530 1.00000
  Hg2 Hg 0.00000 0.87470 0.37470 1.00000
  Hg3 Hg 0.00000 0.62530 0.87470 1.00000
  Hg4 Hg 0.00000 0.37470 0.12530 1.00000
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