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La6HgPd2

Alexandria ALEX

Alex-ID: agm005705273 · Space group: Immm (#71)

Basic Information

Formula
La6HgPd2
Alex-ID
agm005705273
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
555.01
ų
Cell a
8.9822
Å
Cell b
8.9822
Å
Cell c
8.9822
Å
α angle
105.35
°
β angle
109.62
°
γ angle
113.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6HgPd2
La
12.00 · 66.7%
Hg
2.00 · 11.1%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.4665
eV/atom
Corrected total energy
-89.0188
eV
Raw total energy
-89.0188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
20.1631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

La7HgPd2 La7Pd3 LaHg

Computed at

2023-07-09 04:40:05.483953

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: agm005705273).

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 agm005705273
data_agm005705273
_cell_length_a     8.98224
_cell_length_b     8.98224
_cell_length_c     8.98224
_cell_angle_alpha  105.34688
_cell_angle_beta   109.61884
_cell_angle_gamma  113.55171
_cell_volume       555.01342
_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 0.53597 0.71334 0.82263 1.00000
  La2 La 0.46403 0.28666 0.17737 1.00000
  La3 La 0.10929 0.28666 0.82263 1.00000
  La4 La 0.89071 0.71334 0.17737 1.00000
  La5 La 0.80783 0.76023 0.56805 1.00000
  La6 La 0.19217 0.23977 0.43195 1.00000
  La7 La 0.19217 0.76023 0.95240 1.00000
  La8 La 0.80783 0.23977 0.04760 1.00000
  La9 La 0.69647 0.36773 0.67126 1.00000
  La10 La 0.30353 0.63227 0.32874 1.00000
  La11 La 0.30353 0.97479 0.67126 1.00000
  La12 La 0.69647 0.02521 0.32874 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.36893 0.86893 1.00000
  Pd2 Pd 0.50000 0.63107 0.13107 1.00000
  Pd3 Pd 0.65301 0.00000 0.65301 1.00000
  Pd4 Pd 0.34699 1.00000 0.34699 1.00000
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