Navigation

HEAS Data Platform · Materials Science Database

Cs3Hg7Pd2

Alexandria ALEX

Alex-ID: agm005600564 · Space group: Cmmm (#65)

Basic Information

Formula
Cs3Hg7Pd2
Alex-ID
agm005600564
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
418.45
ų
Cell a
5.4619
Å
Cell b
5.5003
Å
Cell c
14.1975
Å
α angle
101.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Hg7Pd2
Cs
3.00 · 25.0%
Hg
7.00 · 58.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.2267
eV/atom
Corrected total energy
-18.2022
eV
Raw total energy
-18.2022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_201_spg65

Decomposition

CsHg CsHg3Pd

Computed at

2023-06-13 13:26:01.200245

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: agm005600564).

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 agm005600564
data_agm005600564
_cell_length_a     5.46193
_cell_length_b     5.50030
_cell_length_c     14.19750
_cell_angle_alpha  101.16972
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       418.44546
_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
  Cs2 Cs 0.50000 0.68872 0.37743 1.00000
  Cs3 Cs 0.50000 0.31128 0.62257 1.00000
  Hg1 Hg 0.00000 0.40196 0.80393 1.00000
  Hg2 Hg 0.00000 0.79878 0.59755 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Hg4 Hg 0.00000 0.59804 0.19607 1.00000
  Hg5 Hg 0.50000 0.09754 0.19507 1.00000
  Hg6 Hg 0.50000 0.90246 0.80493 1.00000
  Hg7 Hg 0.00000 0.20122 0.40245 1.00000
  Pd1 Pd 0.00000 0.90049 0.80099 1.00000
  Pd2 Pd 0.00000 0.09951 0.19901 1.00000
Get direct link