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La8HgPb4

Alexandria ALEX

Alex-ID: agm097654733 · Space group: Cm (#8)

Basic Information

Formula
La8HgPb4
Alex-ID
agm097654733
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
444.29
ų
Cell a
4.6123
Å
Cell b
9.9291
Å
Cell c
10.8995
Å
α angle
62.94
°
β angle
91.57
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8HgPb4
La
8.00 · 61.5%
Hg
1.00 · 7.7%
Pb
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1515
eV/atom
Formation energy
-0.3823
eV/atom
Corrected total energy
-59.5837
eV
Raw total energy
-59.5837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0385
eV
DOS at Fermi level
14.3774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1160_spg6

Decomposition

La5Pb3 La3Pb LaHg

Computed at

2025-06-16 09:46:05

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: agm097654733).

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 agm097654733
data_agm097654733
_cell_length_a     4.61232
_cell_length_b     9.92914
_cell_length_c     10.89951
_cell_angle_alpha  62.93820
_cell_angle_beta   91.57426
_cell_angle_gamma  89.92678
_cell_volume       444.28723
_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 0.20451 0.19926 0.13675 1.00000
  La2 La 0.20422 0.66441 0.13585 1.00000
  La3 La 0.19094 0.62581 0.74820 1.00000
  La4 La 0.32720 0.19307 0.61373 1.00000
  La5 La 0.62279 0.78654 0.42743 1.00000
  La6 La 0.70679 0.31473 0.37149 1.00000
  La7 La 0.69461 0.32419 0.77292 1.00000
  La8 La 0.69582 0.90220 0.77422 1.00000
  Hg1 Hg 0.71107 0.94002 0.11849 1.00000
  Pb1 Pb 0.19069 0.03824 0.92465 1.00000
  Pb2 Pb 0.70562 0.49411 0.01092 1.00000
  Pb3 Pb 0.12396 0.53141 0.48236 1.00000
  Pb4 Pb 0.12177 0.98601 0.48297 1.00000
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