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Ac3Hg3Pb

Alexandria ALEX

Alex-ID: agm005994008 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Hg3Pb
Alex-ID
agm005994008
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
477.03
ų
Cell a
7.6529
Å
Cell b
7.6530
Å
Cell c
8.1452
Å
α angle
90.18
°
β angle
90.18
°
γ angle
89.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Hg3Pb
Ac
6.00 · 42.9%
Hg
6.00 · 42.9%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1401
eV/atom
Formation energy
-0.3349
eV/atom
Corrected total energy
-38.9217
eV
Raw total energy
-38.9217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
11.8624
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB3C3_607_spg12

Decomposition

Ac5Pb4 Ac3Hg4 AcHg2

Computed at

2023-08-07 22:44:40.674982

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: agm005994008).

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 agm005994008
data_agm005994008
_cell_length_a     7.65287
_cell_length_b     7.65296
_cell_length_c     8.14521
_cell_angle_alpha  90.18173
_cell_angle_beta   90.18299
_cell_angle_gamma  89.77062
_cell_volume       477.03264
_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
  Ac1 Ac 0.07977 0.07978 0.74211 1.00000
  Ac2 Ac 0.43902 0.05414 0.25685 1.00000
  Ac3 Ac 0.05417 0.43904 0.25684 1.00000
  Ac4 Ac 0.56098 0.94586 0.74315 1.00000
  Ac5 Ac 0.94583 0.56096 0.74316 1.00000
  Ac6 Ac 0.92023 0.92022 0.25789 1.00000
  Hg1 Hg 0.35890 0.35889 0.56053 1.00000
  Hg2 Hg 0.24778 0.75220 0.50003 1.00000
  Hg3 Hg 0.75222 0.24780 0.49997 1.00000
  Hg4 Hg 0.23564 0.76435 0.99998 1.00000
  Hg5 Hg 0.76436 0.23565 0.00002 1.00000
  Hg6 Hg 0.64110 0.64111 0.43947 1.00000
  Pb1 Pb 0.35572 0.35570 0.94629 1.00000
  Pb2 Pb 0.64428 0.64430 0.05371 1.00000
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