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Ca4Hg3Pd2

Alexandria ALEX

Alex-ID: agm005668090 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca4Hg3Pd2
Alex-ID
agm005668090
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
224.73
ų
Cell a
5.0402
Å
Cell b
5.0386
Å
Cell c
10.2195
Å
α angle
89.99
°
β angle
90.00
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Hg3Pd2
Ca
4.00 · 44.4%
Hg
3.00 · 33.3%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.5205
eV/atom
Corrected total energy
-24.1614
eV
Raw total energy
-24.1614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.1977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Ca2HgPd2 CaHg

Computed at

2023-06-30 19:31:44.504322

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: agm005668090).

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 agm005668090
data_agm005668090
_cell_length_a     5.04023
_cell_length_b     5.03857
_cell_length_c     10.21950
_cell_angle_alpha  89.98516
_cell_angle_beta   89.99952
_cell_angle_gamma  59.98813
_cell_volume       224.73261
_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 0.66657 0.66686 0.88595 1.00000
  Ca2 Ca 0.00011 0.99978 0.32399 1.00000
  Ca3 Ca 0.99989 0.00022 0.67601 1.00000
  Ca4 Ca 0.33343 0.33314 0.11405 1.00000
  Hg1 Hg 0.33331 0.33339 0.52734 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.66669 0.66661 0.47266 1.00000
  Pd1 Pd 0.33315 0.33371 0.81327 1.00000
  Pd2 Pd 0.66685 0.66629 0.18673 1.00000
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