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Ac8Zn4Hg

Alexandria ALEX

Alex-ID: agm097863979 · Space group: Pm (#6)

Basic Information

Formula
Ac8Zn4Hg
Alex-ID
agm097863979
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
456.37
ų
Cell a
5.2394
Å
Cell b
9.8607
Å
Cell c
9.3214
Å
α angle
108.62
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Zn4Hg
Ac
8.00 · 61.5%
Zn
4.00 · 30.8%
Hg
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-0.1424
eV/atom
Corrected total energy
-40.1925
eV
Raw total energy
-40.1925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
12.8101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1674_spg1

Decomposition

Ac4Zn Ac2ZnHg AcZn

Computed at

2025-06-20 00:33:22

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: agm097863979).

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 agm097863979
data_agm097863979
_cell_length_a     5.23936
_cell_length_b     9.86067
_cell_length_c     9.32142
_cell_angle_alpha  108.62118
_cell_angle_beta   89.99850
_cell_angle_gamma  89.99319
_cell_volume       456.36793
_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 0.19220 0.51183 0.74397 1.00000
  Ac2 Ac 0.19214 0.14632 0.84614 1.00000
  Ac3 Ac 0.19238 0.64830 0.41598 1.00000
  Ac4 Ac 0.19210 0.21128 0.28669 1.00000
  Ac5 Ac 0.69227 0.82658 0.73028 1.00000
  Ac6 Ac 0.69215 0.21528 0.59458 1.00000
  Ac7 Ac 0.69239 0.86648 0.23351 1.00000
  Ac8 Ac 0.69228 0.45070 0.07553 1.00000
  Zn1 Zn 0.19247 0.87270 0.96847 1.00000
  Zn2 Zn 0.19255 0.67526 0.09169 1.00000
  Zn3 Zn 0.19249 0.99227 0.49006 1.00000
  Zn4 Zn 0.69252 0.48235 0.47217 1.00000
  Hg1 Hg 0.69206 0.10064 0.05092 1.00000
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