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Cs5Hg5Au2

Alexandria ALEX

Alex-ID: agm005652359 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Hg5Au2
Alex-ID
agm005652359
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
538.77
ų
Cell a
5.0768
Å
Cell b
9.9116
Å
Cell c
11.3773
Å
α angle
89.43
°
β angle
77.11
°
γ angle
75.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Hg5Au2
Cs
5.00 · 41.7%
Hg
5.00 · 41.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.2523
eV/atom
Corrected total energy
-15.6689
eV
Raw total energy
-15.6689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Cs2HgAu CsHg2 CsAu

Computed at

2023-06-18 22:21:33.141488

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: agm005652359).

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 agm005652359
data_agm005652359
_cell_length_a     5.07680
_cell_length_b     9.91156
_cell_length_c     11.37731
_cell_angle_alpha  89.43251
_cell_angle_beta   77.10819
_cell_angle_gamma  75.16092
_cell_volume       538.77400
_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 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.38486 0.30920 0.92108 1.00000
  Cs3 Cs 0.29966 0.08261 0.31808 1.00000
  Cs4 Cs 0.70034 0.91739 0.68192 1.00000
  Cs5 Cs 0.61514 0.69080 0.07892 1.00000
  Hg1 Hg 0.94876 0.75688 0.34561 1.00000
  Hg2 Hg 0.24747 0.68409 0.82096 1.00000
  Hg3 Hg 0.75253 0.31591 0.17904 1.00000
  Hg4 Hg 0.05124 0.24312 0.65439 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.85581 0.52973 0.75864 1.00000
  Au2 Au 0.14419 0.47027 0.24136 1.00000
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