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Y3(HgPd)2

Alexandria ALEX

Alex-ID: agm011908436 · Space group: C2/m (#12)

Basic Information

Formula
Y3(HgPd)2
Alex-ID
agm011908436
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.85
ų
Cell a
5.2964
Å
Cell b
5.2964
Å
Cell c
10.0347
Å
α angle
64.07
°
β angle
64.07
°
γ angle
42.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(HgPd)2
Y
3.00 · 42.9%
Hg
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1778
eV/atom
Formation energy
-0.5365
eV/atom
Corrected total energy
-34.2522
eV
Raw total energy
-34.2522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_533_spg12

Decomposition

Y2HgPd2 Y11Hg9Pd4

Computed at

2024-07-14 10:25:42.964127

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: agm011908436).

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 agm011908436
data_agm011908436
_cell_length_a     5.29644
_cell_length_b     5.29644
_cell_length_c     10.03468
_cell_angle_alpha  64.07027
_cell_angle_beta   64.07027
_cell_angle_gamma  42.79954
_cell_volume       168.85327
_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 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.80250 0.80250 0.61617 1.00000
  Y3 Y 0.19750 0.19750 0.38383 1.00000
  Hg1 Hg 0.28341 0.28341 0.86214 1.00000
  Hg2 Hg 0.71659 0.71659 0.13786 1.00000
  Pd1 Pd 0.94674 0.94674 0.27327 1.00000
  Pd2 Pd 0.05326 0.05326 0.72673 1.00000
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