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La2Hg3Pd

Alexandria ALEX

Alex-ID: agm003413622 · Space group: Pmm2 (#25)

Basic Information

Formula
La2Hg3Pd
Alex-ID
agm003413622
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
155.38
ų
Cell a
3.6539
Å
Cell b
4.9376
Å
Cell c
8.6121
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Hg3Pd
La
2.00 · 33.3%
Hg
3.00 · 50.0%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.5503
eV/atom
Corrected total energy
-19.4322
eV
Raw total energy
-19.4322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0361
eV
DOS at Fermi level
3.5617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_864_spg25

Decomposition

LaHg2 LaHgPd

Computed at

2022-02-13 22:09:42.847445

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: agm003413622).

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 agm003413622
data_agm003413622
_cell_length_a     3.65393
_cell_length_b     4.93760
_cell_length_c     8.61214
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.37742
_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
  La1 La 0.00000 0.50000 0.02825 1.00000
  La2 La 0.00000 0.00000 0.48235 1.00000
  Hg1 Hg 0.50000 0.00000 0.83221 1.00000
  Hg2 Hg 0.50000 0.00000 0.17021 1.00000
  Hg3 Hg 0.50000 0.50000 0.65741 1.00000
  Pd1 Pd 0.50000 0.50000 0.32957 1.00000
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