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YHg2Pd3

Alexandria ALEX

Alex-ID: agm005709602 · Space group: Cmmm (#65)

Basic Information

Formula
YHg2Pd3
Alex-ID
agm005709602
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
230.20
ų
Cell a
7.7805
Å
Cell b
7.7805
Å
Cell c
6.3214
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHg2Pd3
Y
2.00 · 16.7%
Hg
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-0.4614
eV/atom
Corrected total energy
-51.0639
eV
Raw total energy
-51.0639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
5.0388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

YPd3 Hg

Computed at

2023-09-03 05:45:50.260081

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: agm005709602).

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 agm005709602
data_agm005709602
_cell_length_a     7.78052
_cell_length_b     7.78052
_cell_length_c     6.32137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.01776
_cell_volume       230.20399
_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 0.34204 0.65796 0.00000 1.00000
  Y2 Y 0.65796 0.34204 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.32960 0.67040 0.50000 1.00000
  Hg4 Hg 0.67040 0.32960 0.50000 1.00000
  Pd1 Pd 0.83179 0.16821 0.75172 1.00000
  Pd2 Pd 0.50000 0.50000 0.27166 1.00000
  Pd3 Pd 0.16821 0.83179 0.24828 1.00000
  Pd4 Pd 0.83179 0.16821 0.24828 1.00000
  Pd5 Pd 0.16821 0.83179 0.75172 1.00000
  Pd6 Pd 0.50000 0.50000 0.72834 1.00000
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