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Fe3Hg5Pb

Alexandria ALEX

Alex-ID: agm072283641 · Space group: P1 (#1)

Basic Information

Formula
Fe3Hg5Pb
Alex-ID
agm072283641
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
196.66
ų
Cell a
3.1256
Å
Cell b
6.6457
Å
Cell c
10.4927
Å
α angle
66.00
°
β angle
81.71
°
γ angle
89.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Hg5Pb
Fe
3.00 · 33.3%
Hg
5.00 · 55.6%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3152
eV/atom
Formation energy
0.3152
eV/atom
Corrected total energy
-28.0647
eV
Raw total energy
-28.0647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
5.6594
Total magnetisation
7.8013
μB

Additional Information

Prototype ID

AB3C5_1447_spg1

Decomposition

Fe Hg Pb

Computed at

2025-02-17 19:40:15

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: agm072283641).

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 agm072283641
data_agm072283641
_cell_length_a     3.12562
_cell_length_b     6.64566
_cell_length_c     10.49273
_cell_angle_alpha  66.00246
_cell_angle_beta   81.70812
_cell_angle_gamma  89.84123
_cell_volume       196.65569
_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
  Fe1 Fe 0.51496 0.72672 0.41148 1.00000
  Fe2 Fe 0.98293 0.94429 0.47618 1.00000
  Fe3 Fe 0.92144 0.54622 0.60485 1.00000
  Hg1 Hg 0.46297 0.27350 0.51717 1.00000
  Hg2 Hg 0.59842 0.17897 0.23290 1.00000
  Hg3 Hg 0.36199 0.78772 0.72385 1.00000
  Hg4 Hg 0.12691 0.74607 0.18480 1.00000
  Hg5 Hg 0.73139 0.58635 0.98860 1.00000
  Pb1 Pb 0.30102 0.20954 0.86005 1.00000
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