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Ag4HgPd2

Alexandria ALEX

Alex-ID: agm003445127 · Space group: P2_1/m (#11)

Basic Information

Formula
Ag4HgPd2
Alex-ID
agm003445127
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
255.50
ų
Cell a
7.2117
Å
Cell b
5.2752
Å
Cell c
7.6127
Å
α angle
90.00
°
β angle
118.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4HgPd2
Ag
8.00 · 57.1%
Hg
2.00 · 14.3%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
0.0404
eV/atom
Corrected total energy
-43.7374
eV
Raw total energy
-43.7374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0401
eV
DOS at Fermi level
4.5527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_900_spg11

Decomposition

AgHgPd2 Ag

Computed at

2022-02-18 17:08:51.761754

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: agm003445127).

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 agm003445127
data_agm003445127
_cell_length_a     7.21174
_cell_length_b     5.27523
_cell_length_c     7.61268
_cell_angle_alpha  90.00000
_cell_angle_beta   118.08850
_cell_angle_gamma  90.00000
_cell_volume       255.50313
_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
  Ag1 Ag 0.60989 0.49906 0.22678 1.00000
  Ag2 Ag 0.04363 0.75000 0.80363 1.00000
  Ag3 Ag 0.95637 0.25000 0.19637 1.00000
  Ag4 Ag 0.60989 0.00094 0.22678 1.00000
  Ag5 Ag 0.98715 0.25000 0.57178 1.00000
  Ag6 Ag 0.39011 0.99906 0.77322 1.00000
  Ag7 Ag 0.39011 0.50094 0.77322 1.00000
  Ag8 Ag 0.01285 0.75000 0.42822 1.00000
  Hg1 Hg 0.24344 0.75000 0.21936 1.00000
  Hg2 Hg 0.75656 0.25000 0.78064 1.00000
  Pd1 Pd 0.79346 0.75000 0.00303 1.00000
  Pd2 Pd 0.20654 0.25000 0.99697 1.00000
  Pd3 Pd 0.39260 0.25000 0.42002 1.00000
  Pd4 Pd 0.60740 0.75000 0.57998 1.00000
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