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Ac6Hg5Pb

Alexandria ALEX

Alex-ID: agm006116765 · Space group: Immm (#71)

Basic Information

Formula
Ac6Hg5Pb
Alex-ID
agm006116765
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
404.19
ų
Cell a
5.7629
Å
Cell b
8.0989
Å
Cell c
9.9846
Å
α angle
113.93
°
β angle
106.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Hg5Pb
Pb
1.00 · 8.3%
Ac
6.00 · 50.0%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.4483
eV/atom
Corrected total energy
-35.5433
eV
Raw total energy
-35.5433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
14.0132
Total magnetisation
1.7992
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Ac3Hg4 Ac4Pb3 AcHg

Computed at

2023-08-27 17:16:39.729974

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: agm006116765).

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 agm006116765
data_agm006116765
_cell_length_a     5.76294
_cell_length_b     8.09894
_cell_length_c     9.98461
_cell_angle_alpha  113.92602
_cell_angle_beta   106.77239
_cell_angle_gamma  90.00291
_cell_volume       404.18561
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.83206 0.58096 0.66424 1.00000
  Ac2 Ac 0.83218 0.08329 0.66424 1.00000
  Ac3 Ac 0.49989 0.74788 0.00000 1.00000
  Ac4 Ac 0.50011 0.25212 1.00000 1.00000
  Ac5 Ac 0.16782 0.91671 0.33576 1.00000
  Ac6 Ac 0.16794 0.41904 0.33576 1.00000
  Hg1 Hg 0.66866 0.16866 0.33733 1.00000
  Hg2 Hg 0.33278 0.33278 0.66556 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.66722 0.66722 0.33444 1.00000
  Hg5 Hg 0.33134 0.83134 0.66267 1.00000
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