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Cs6HgHPd2

Alexandria ALEX

Alex-ID: agm007523976 · Space group: R3 (#146)

Basic Information

Formula
Cs6HgHPd2
Alex-ID
agm007523976
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
521.13
ų
Cell a
9.2763
Å
Cell b
9.2763
Å
Cell c
9.2763
Å
α angle
56.68
°
β angle
56.68
°
γ angle
56.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6HgHPd2
Cs
6.00 · 60.0%
Hg
1.00 · 10.0%
H
1.00 · 10.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1467
eV/atom
Formation energy
-0.0086
eV/atom
Corrected total energy
-19.2111
eV
Raw total energy
-19.2111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0563
eV
DOS at Fermi level
5.2829
Total magnetisation
0.2475
μB

Additional Information

Prototype ID

ABC2D6_925_spg8

Decomposition

Cs2Hg CsHPd Cs2HgPd2 Cs

Computed at

2024-06-24 12:01:27.390192

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: agm007523976).

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 agm007523976
data_agm007523976
_cell_length_a     9.27631
_cell_length_b     9.27631
_cell_length_c     9.27631
_cell_angle_alpha  56.67840
_cell_angle_beta   56.67840
_cell_angle_gamma  56.67840
_cell_volume       521.13345
_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 0.93628 0.29180 0.54454 1.00000
  Cs2 Cs 0.54454 0.93628 0.29180 1.00000
  Cs3 Cs 0.29180 0.54454 0.93628 1.00000
  Cs4 Cs 0.12897 0.71854 0.38431 1.00000
  Cs5 Cs 0.38431 0.12897 0.71854 1.00000
  Cs6 Cs 0.71854 0.38431 0.12897 1.00000
  Hg1 Hg 0.84760 0.84760 0.84760 1.00000
  H1 H 0.33132 0.33132 0.33132 1.00000
  Pd1 Pd 0.51011 0.51011 0.51011 1.00000
  Pd2 Pd 0.96811 0.96811 0.96811 1.00000
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