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Cs12Hg5Pt2

Alexandria ALEX

Alex-ID: agm005652976 · Space group: C2/m (#12)

Basic Information

Formula
Cs12Hg5Pt2
Alex-ID
agm005652976
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,172.34
ų
Cell a
9.1840
Å
Cell b
12.3481
Å
Cell c
11.1514
Å
α angle
87.24
°
β angle
90.00
°
γ angle
111.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs12Hg5Pt2
Cs
12.00 · 63.2%
Hg
5.00 · 26.3%
Pt
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-0.0650
eV/atom
Corrected total energy
-25.4925
eV
Raw total energy
-25.4925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
14.2801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_336_spg12

Decomposition

Cs2Hg Cs2Pt3 Cs

Computed at

2023-06-27 12:43:56.277417

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: agm005652976).

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 agm005652976
data_agm005652976
_cell_length_a     9.18398
_cell_length_b     12.34806
_cell_length_c     11.15141
_cell_angle_alpha  87.23600
_cell_angle_beta   90.00000
_cell_angle_gamma  111.83157
_cell_volume       1172.33617
_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 0.01930 0.03859 0.17135 1.00000
  Cs2 Cs 0.91702 0.31491 0.90679 1.00000
  Cs3 Cs 0.39789 0.31491 0.90679 1.00000
  Cs4 Cs 0.90167 0.31296 0.38784 1.00000
  Cs5 Cs 0.41129 0.31296 0.38784 1.00000
  Cs6 Cs 0.53804 0.07607 0.70824 1.00000
  Cs7 Cs 0.46196 0.92393 0.29176 1.00000
  Cs8 Cs 0.09833 0.68704 0.61216 1.00000
  Cs9 Cs 0.58871 0.68704 0.61216 1.00000
  Cs10 Cs 0.08298 0.68509 0.09321 1.00000
  Cs11 Cs 0.60211 0.68509 0.09321 1.00000
  Cs12 Cs 0.98070 0.96141 0.82865 1.00000
  Hg1 Hg 0.70999 0.41998 0.64726 1.00000
  Hg2 Hg 0.59201 0.18402 0.11637 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.40799 0.81598 0.88363 1.00000
  Hg5 Hg 0.29001 0.58002 0.35274 1.00000
  Pt1 Pt 0.34941 1.00000 1.00000 1.00000
  Pt2 Pt 0.65059 0.00000 0.00000 1.00000
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