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Cs5(NaHg)4

Alexandria ALEX

Alex-ID: agm005716645 · Space group: I4/m (#87)

Basic Information

Formula
Cs5(NaHg)4
Alex-ID
agm005716645
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
626.82
ų
Cell a
5.4934
Å
Cell b
11.0295
Å
Cell c
11.0295
Å
α angle
86.44
°
β angle
75.58
°
γ angle
75.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(NaHg)4
Cs
5.00 · 38.5%
Na
4.00 · 30.8%
Hg
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.1378
eV/atom
Corrected total energy
-12.7928
eV
Raw total energy
-12.7928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7714
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A4B4C5_13_spg87

Decomposition

Cs2Hg Cs2Na3Hg2 CsHg

Computed at

2023-07-01 00:04:43.835184

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: agm005716645).

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 agm005716645
data_agm005716645
_cell_length_a     5.49335
_cell_length_b     11.02950
_cell_length_c     11.02950
_cell_angle_alpha  86.44446
_cell_angle_beta   75.57989
_cell_angle_gamma  75.57989
_cell_volume       626.82265
_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 0.70524 0.93168 0.65783 1.00000
  Cs2 Cs 0.29476 0.06832 0.34217 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.63692 0.65783 0.06832 1.00000
  Cs5 Cs 0.36308 0.34217 0.93168 1.00000
  Na1 Na 0.89775 0.53714 0.66736 1.00000
  Na2 Na 0.56511 0.33264 0.53714 1.00000
  Na3 Na 0.10225 0.46286 0.33264 1.00000
  Na4 Na 0.43489 0.66736 0.46286 1.00000
  Hg1 Hg 0.72663 0.32091 0.22583 1.00000
  Hg2 Hg 0.27337 0.67909 0.77417 1.00000
  Hg3 Hg 0.95246 0.77417 0.32091 1.00000
  Hg4 Hg 0.04754 0.22583 0.67909 1.00000
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