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Mg4Hg3Pd2

Alexandria ALEX

Alex-ID: agm005668080 · Space group: C2/m (#12)

Basic Information

Formula
Mg4Hg3Pd2
Alex-ID
agm005668080
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.63
ų
Cell a
4.4811
Å
Cell b
4.8365
Å
Cell c
8.8988
Å
α angle
83.77
°
β angle
90.00
°
γ angle
62.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Hg3Pd2
Mg
4.00 · 44.4%
Hg
3.00 · 33.3%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0837
eV/atom
Formation energy
-0.3476
eV/atom
Corrected total energy
-20.9752
eV
Raw total energy
-20.9752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
1.9267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Mg2HgPd Hg

Computed at

2023-06-27 10:44:38.744398

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: agm005668080).

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 agm005668080
data_agm005668080
_cell_length_a     4.48111
_cell_length_b     4.83647
_cell_length_c     8.89883
_cell_angle_alpha  83.76502
_cell_angle_beta   89.99971
_cell_angle_gamma  62.40174
_cell_volume       169.62950
_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
  Mg1 Mg 0.66475 0.67016 0.89390 1.00000
  Mg2 Mg 0.00979 0.98099 0.31844 1.00000
  Mg3 Mg 0.99021 0.01901 0.68156 1.00000
  Mg4 Mg 0.33524 0.32984 0.10610 1.00000
  Hg1 Hg 0.33579 0.32852 0.43192 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.66421 0.67148 0.56808 1.00000
  Pd1 Pd 0.32158 0.35670 0.78371 1.00000
  Pd2 Pd 0.67842 0.64330 0.21629 1.00000
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