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Cs3Cd8Hg3

Alexandria ALEX

Alex-ID: agm005695468 · Space group: Immm (#71)

Basic Information

Formula
Cs3Cd8Hg3
Alex-ID
agm005695468
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
499.93
ų
Cell a
5.0975
Å
Cell b
10.2352
Å
Cell c
10.2352
Å
α angle
83.09
°
β angle
75.58
°
γ angle
75.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Cd8Hg3
Cs
3.00 · 21.4%
Cd
8.00 · 57.1%
Hg
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.0651
eV/atom
Corrected total energy
-11.9516
eV
Raw total energy
-11.9516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_26_spg71

Decomposition

CsHg2 CsCd11 CsHg

Computed at

2023-06-29 09:47:24.306540

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: agm005695468).

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 agm005695468
data_agm005695468
_cell_length_a     5.09745
_cell_length_b     10.23522
_cell_length_c     10.23522
_cell_angle_alpha  83.09093
_cell_angle_beta   75.58075
_cell_angle_gamma  75.58075
_cell_volume       499.92659
_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 0.80739 0.19261 0.19261 1.00000
  Cs3 Cs 0.19261 0.80739 0.80739 1.00000
  Cd1 Cd 0.60076 0.11226 0.68622 1.00000
  Cd2 Cd 0.39924 0.88774 0.31378 1.00000
  Cd3 Cd 0.60076 0.68622 0.11226 1.00000
  Cd4 Cd 0.39924 0.31378 0.88774 1.00000
  Cd5 Cd 0.80068 0.90688 0.49176 1.00000
  Cd6 Cd 0.19932 0.09312 0.50824 1.00000
  Cd7 Cd 0.80068 0.49176 0.90688 1.00000
  Cd8 Cd 0.19932 0.50824 0.09312 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 1.00000 0.72188 0.27812 1.00000
  Hg3 Hg 0.00000 0.27812 0.72188 1.00000
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