Navigation

HEAS Data Platform · Materials Science Database

La3HgPd

Alexandria ALEX

Alex-ID: agm005802539 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La3HgPd
Alex-ID
agm005802539
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.46
ų
Cell a
6.0625
Å
Cell b
6.0625
Å
Cell c
9.5947
Å
α angle
66.10
°
β angle
66.10
°
γ angle
72.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3HgPd
La
6.00 · 60.0%
Hg
2.00 · 20.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.4731
eV/atom
Corrected total energy
-45.4034
eV
Raw total energy
-45.4034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
9.8863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7305_spg69

Decomposition

La7Pd3 LaHg LaPd

Computed at

2023-07-05 11:24:56.144372

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: agm005802539).

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 agm005802539
data_agm005802539
_cell_length_a     6.06246
_cell_length_b     6.06246
_cell_length_c     9.59468
_cell_angle_alpha  66.09875
_cell_angle_beta   66.09875
_cell_angle_gamma  72.16375
_cell_volume       290.45650
_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 0.29335 0.29335 0.90345 1.00000
  La2 La 0.70665 0.70665 0.09655 1.00000
  La3 La 0.09009 0.09009 0.70754 1.00000
  La4 La 0.90991 0.90991 0.29246 1.00000
  La5 La 0.70829 0.70829 0.68879 1.00000
  La6 La 0.29171 0.29171 0.31121 1.00000
  Hg1 Hg 0.70175 0.29825 0.50000 1.00000
  Hg2 Hg 0.29825 0.70175 0.50000 1.00000
  Pd1 Pd 0.27707 0.72293 0.00000 1.00000
  Pd2 Pd 0.72293 0.27707 1.00000 1.00000
Get direct link