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La3(HgPd)2

Alexandria ALEX

Alex-ID: agm012272142 · Space group: C2/m (#12)

Basic Information

Formula
La3(HgPd)2
Alex-ID
agm012272142
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.21
ų
Cell a
6.2517
Å
Cell b
6.2517
Å
Cell c
8.3871
Å
α angle
73.15
°
β angle
106.85
°
γ angle
141.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(HgPd)2
La
3.00 · 42.9%
Hg
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.6566
eV/atom
Corrected total energy
-30.4862
eV
Raw total energy
-30.4862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_94_spg12

Decomposition

La2HgPd2 La11Hg9Pd4

Computed at

2025-05-07 19:26:57

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: agm012272142).

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 agm012272142
data_agm012272142
_cell_length_a     6.25166
_cell_length_b     6.25166
_cell_length_c     8.38705
_cell_angle_alpha  73.15287
_cell_angle_beta   106.84713
_cell_angle_gamma  141.73656
_cell_volume       193.20774
_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 0.00000 0.50000 1.00000
  La2 La 0.17631 0.82369 0.17446 1.00000
  La3 La 0.82369 0.17631 0.82554 1.00000
  Hg1 Hg 0.55181 0.44819 0.84211 1.00000
  Hg2 Hg 0.44819 0.55181 0.15789 1.00000
  Pd1 Pd 0.32945 0.67055 0.57373 1.00000
  Pd2 Pd 0.67055 0.32945 0.42627 1.00000
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