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Cs2Hg2Pd3

Alexandria ALEX

Alex-ID: agm008699862 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Hg2Pd3
Alex-ID
agm008699862
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.52
ų
Cell a
7.2514
Å
Cell b
7.2514
Å
Cell c
7.9716
Å
α angle
59.45
°
β angle
120.55
°
γ angle
142.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Hg2Pd3
Cs
2.00 · 28.6%
Hg
2.00 · 28.6%
Pd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.1393
eV/atom
Corrected total energy
-18.9883
eV
Raw total energy
-18.9883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
2.9586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1615_spg12

Decomposition

CsHgPd2 Cs2HgPd2 Cs3(HgPd)4

Computed at

2025-06-26 07:12:42

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: agm008699862).

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 agm008699862
data_agm008699862
_cell_length_a     7.25138
_cell_length_b     7.25138
_cell_length_c     7.97160
_cell_angle_alpha  59.45011
_cell_angle_beta   120.54989
_cell_angle_gamma  142.01927
_cell_volume       217.51536
_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 0.85748 0.14252 0.74755 1.00000
  Cs2 Cs 0.14252 0.85748 0.25245 1.00000
  Hg1 Hg 0.89130 0.10870 0.29310 1.00000
  Hg2 Hg 0.10870 0.89130 0.70690 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.68632 0.31368 0.91453 1.00000
  Pd3 Pd 0.31368 0.68632 0.08547 1.00000
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