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CsCa9Hg2

Alexandria ALEX

Alex-ID: agm101373335 · Space group: P6/mmm (#191)

Basic Information

Formula
CsCa9Hg2
Alex-ID
agm101373335
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
513.67
ų
Cell a
11.5699
Å
Cell b
11.5699
Å
Cell c
4.4305
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCa9Hg2
Cs
1.00 · 8.3%
Ca
9.00 · 75.0%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-0.1109
eV/atom
Corrected total energy
-20.9279
eV
Raw total energy
-20.9279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

Ca3Hg Cs Ca

Computed at

2025-05-19 05:43:14

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: agm101373335).

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 agm101373335
data_agm101373335
_cell_length_a     11.56992
_cell_length_b     11.56992
_cell_length_c     4.43050
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99176
_cell_volume       513.66575
_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 0.00000 1.00000
  Ca1 Ca 0.71260 0.28740 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.71253 0.92507 0.50000 1.00000
  Ca5 Ca 0.28740 0.71260 0.50000 1.00000
  Ca6 Ca 0.92507 0.71253 0.50000 1.00000
  Ca7 Ca 0.28747 0.07493 0.50000 1.00000
  Ca8 Ca 0.00000 0.50000 0.00000 1.00000
  Ca9 Ca 0.07493 0.28747 0.50000 1.00000
  Hg1 Hg 0.83339 0.16661 0.00000 1.00000
  Hg2 Hg 0.16661 0.83339 0.00000 1.00000
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