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CsHg3Pd2

Alexandria ALEX

Alex-ID: agm005704780 · Space group: Cmcm (#63)

Basic Information

Formula
CsHg3Pd2
Alex-ID
agm005704780
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
324.67
ų
Cell a
5.9311
Å
Cell b
7.5833
Å
Cell c
7.5833
Å
α angle
107.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHg3Pd2
Cs
2.00 · 16.7%
Hg
6.00 · 50.0%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.2077
eV/atom
Corrected total energy
-27.1423
eV
Raw total energy
-27.1423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1070
eV
DOS at Fermi level
4.7526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_126_spg63

Decomposition

HgPd3 Cs3(HgPd)4 CsHg3Pd

Computed at

2023-08-24 02:47:42.574049

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: agm005704780).

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 agm005704780
data_agm005704780
_cell_length_a     5.93112
_cell_length_b     7.58330
_cell_length_c     7.58330
_cell_angle_alpha  107.84562
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.66701
_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 0.25000 0.34719 0.34719 1.00000
  Cs2 Cs 0.75000 0.65281 0.65281 1.00000
  Hg1 Hg 0.75000 0.48121 0.06609 1.00000
  Hg2 Hg 0.75000 0.06609 0.48121 1.00000
  Hg3 Hg 0.25000 0.51879 0.93391 1.00000
  Hg4 Hg 0.75000 0.06149 0.06149 1.00000
  Hg5 Hg 0.25000 0.93851 0.93851 1.00000
  Hg6 Hg 0.25000 0.93391 0.51879 1.00000
  Pd1 Pd 0.50000 0.80862 0.19138 1.00000
  Pd2 Pd 0.00000 0.80862 0.19138 1.00000
  Pd3 Pd 0.00000 0.19138 0.80862 1.00000
  Pd4 Pd 0.50000 0.19138 0.80862 1.00000
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