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Cs2Hg2Pd

Alexandria ALEX

Alex-ID: agm005409475 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2Hg2Pd
Alex-ID
agm005409475
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.67
ų
Cell a
11.1487
Å
Cell b
11.1487
Å
Cell c
11.1487
Å
α angle
157.33
°
β angle
157.33
°
γ angle
32.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Hg2Pd
Cs
2.00 · 40.0%
Hg
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2704
eV/atom
Formation energy
0.0614
eV/atom
Corrected total energy
-7.3203
eV
Raw total energy
-7.3203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
3.3977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Cs2HgPd2 CsHg Cs3(HgPd)4

Computed at

2023-03-17 19:32:51.840062

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: agm005409475).

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 agm005409475
data_agm005409475
_cell_length_a     11.14867
_cell_length_b     11.14867
_cell_length_c     11.14867
_cell_angle_alpha  157.33086
_cell_angle_beta   157.33086
_cell_angle_gamma  32.27535
_cell_volume       205.66565
_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 0.59237 0.59237 0.00000 1.00000
  Cs2 Cs 0.40763 0.40763 0.00000 1.00000
  Hg1 Hg 0.75000 0.25000 0.50000 1.00000
  Hg2 Hg 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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