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Y4HgPd12

Alexandria ALEX

Alex-ID: agm006014640 · Space group: Im-3m (#229)

Basic Information

Formula
Y4HgPd12
Alex-ID
agm006014640
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
316.87
ų
Cell a
7.4388
Å
Cell b
7.4388
Å
Cell c
7.4388
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4HgPd12
Y
4.00 · 23.5%
Hg
1.00 · 5.9%
Pd
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-0.7379
eV/atom
Corrected total energy
-101.0720
eV
Raw total energy
-101.0720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2105
eV
DOS at Fermi level
3.4633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

YPd3 Hg

Computed at

2023-08-07 17:00:21.321101

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: agm006014640).

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 agm006014640
data_agm006014640
_cell_length_a     7.43877
_cell_length_b     7.43877
_cell_length_c     7.43877
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       316.87028
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Y4 Y 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 1.00000 0.30502 0.30502 1.00000
  Pd2 Pd 0.00000 0.69498 0.69498 1.00000
  Pd3 Pd 0.69498 0.69498 0.00000 1.00000
  Pd4 Pd 0.30502 0.30502 1.00000 1.00000
  Pd5 Pd 0.30502 0.00000 0.30502 1.00000
  Pd6 Pd 0.69498 0.00000 0.69498 1.00000
  Pd7 Pd 0.50000 0.25000 0.75000 1.00000
  Pd8 Pd 0.50000 0.75000 0.25000 1.00000
  Pd9 Pd 0.75000 0.25000 0.50000 1.00000
  Pd10 Pd 0.25000 0.75000 0.50000 1.00000
  Pd11 Pd 0.75000 0.50000 0.25000 1.00000
  Pd12 Pd 0.25000 0.50000 0.75000 1.00000
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