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CsCu3Hg5

Alexandria ALEX

Alex-ID: agm072394330 · Space group: P6/mmm (#191)

Basic Information

Formula
CsCu3Hg5
Alex-ID
agm072394330
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
246.74
ų
Cell a
5.3438
Å
Cell b
5.3438
Å
Cell c
9.9772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCu3Hg5
Cs
1.00 · 11.1%
Cu
3.00 · 33.3%
Hg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1453
eV/atom
Formation energy
0.0489
eV/atom
Corrected total energy
-14.7008
eV
Raw total energy
-14.7008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1344
eV
DOS at Fermi level
3.2608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1392_spg8

Decomposition

Cs5Hg19 Hg Cu

Computed at

2024-09-24 04:12:55.356917

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: agm072394330).

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 agm072394330
data_agm072394330
_cell_length_a     5.34376
_cell_length_b     5.34376
_cell_length_c     9.97723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       246.73714
_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 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.66667 0.33333 0.74220 1.00000
  Hg3 Hg 0.33333 0.66667 0.25780 1.00000
  Hg4 Hg 0.33333 0.66667 0.74220 1.00000
  Hg5 Hg 0.66667 0.33333 0.25780 1.00000
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