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Ca4HgPd

Alexandria ALEX

Alex-ID: agm005809995 · Space group: C2/c (#15)

Basic Information

Formula
Ca4HgPd
Alex-ID
agm005809995
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
370.49
ų
Cell a
6.4687
Å
Cell b
8.3982
Å
Cell c
8.3982
Å
α angle
111.58
°
β angle
105.90
°
γ angle
105.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4HgPd
Ca
8.00 · 66.7%
Hg
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-0.4522
eV/atom
Corrected total energy
-32.5508
eV
Raw total energy
-32.5508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0793
eV
DOS at Fermi level
8.0480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_167_spg15

Decomposition

Ca5HgPd2 Ca2Hg Ca5Pd2

Computed at

2023-07-27 08:36:53.832262

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: agm005809995).

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 agm005809995
data_agm005809995
_cell_length_a     6.46871
_cell_length_b     8.39825
_cell_length_c     8.39824
_cell_angle_alpha  111.58342
_cell_angle_beta   105.89772
_cell_angle_gamma  105.89771
_cell_volume       370.48783
_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
  Ca1 Ca 0.79666 0.64276 0.77377 1.00000
  Ca2 Ca 0.08419 0.94374 0.29364 1.00000
  Ca3 Ca 0.70334 0.22623 0.35724 1.00000
  Ca4 Ca 0.41581 0.70636 0.05626 1.00000
  Ca5 Ca 0.58419 0.29364 0.94374 1.00000
  Ca6 Ca 0.29666 0.77377 0.64276 1.00000
  Ca7 Ca 0.91581 0.05626 0.70636 1.00000
  Ca8 Ca 0.20334 0.35724 0.22623 1.00000
  Hg1 Hg 0.75000 0.63290 0.36710 1.00000
  Hg2 Hg 0.25000 0.36710 0.63290 1.00000
  Pd1 Pd 0.25000 0.99831 0.00169 1.00000
  Pd2 Pd 0.75000 0.00169 0.99831 1.00000
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