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Er3(HgPd3)2

Alexandria ALEX

Alex-ID: agm003348686 · Space group: I4/mmm (#139)

Basic Information

Formula
Er3(HgPd3)2
Alex-ID
agm003348686
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
230.88
ų
Cell a
3.8537
Å
Cell b
3.8537
Å
Cell c
15.7834
Å
α angle
97.01
°
β angle
97.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(HgPd3)2
Er
3.00 · 27.3%
Hg
2.00 · 18.2%
Pd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2726
eV/atom
Formation energy
-0.5219
eV/atom
Corrected total energy
-51.3089
eV
Raw total energy
-51.3089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_168_spg139

Decomposition

Er2HgPd5 ErHgPd

Computed at

2022-02-02 18:50:07.007136

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: agm003348686).

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 agm003348686
data_agm003348686
_cell_length_a     3.85370
_cell_length_b     3.85370
_cell_length_c     15.78338
_cell_angle_alpha  97.01221
_cell_angle_beta   97.01221
_cell_angle_gamma  90.00000
_cell_volume       230.87918
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.81360 0.81360 0.62720 1.00000
  Er3 Er 0.18640 0.18640 0.37280 1.00000
  Hg1 Hg 0.36719 0.36719 0.73438 1.00000
  Hg2 Hg 0.63281 0.63281 0.26562 1.00000
  Pd1 Pd 0.06722 0.56722 0.13443 1.00000
  Pd2 Pd 0.56722 0.06722 0.13443 1.00000
  Pd3 Pd 0.93278 0.43278 0.86557 1.00000
  Pd4 Pd 0.43278 0.93278 0.86557 1.00000
  Pd5 Pd 0.72409 0.72409 0.44818 1.00000
  Pd6 Pd 0.27591 0.27591 0.55182 1.00000
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