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Ac8Co2Hg3

Alexandria ALEX

Alex-ID: agm005646945 · Space group: C2/m (#12)

Basic Information

Formula
Ac8Co2Hg3
Alex-ID
agm005646945
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
456.37
ų
Cell a
6.9807
Å
Cell b
7.9322
Å
Cell c
9.2528
Å
α angle
115.38
°
β angle
98.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Co2Hg3
Ac
8.00 · 61.5%
Co
2.00 · 15.4%
Hg
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.1312
eV/atom
Corrected total energy
-49.9034
eV
Raw total energy
-49.9034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
13.6336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_144_spg12

Decomposition

Ac5CoHg2 AcCo

Computed at

2023-06-15 17:07:37.368252

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: agm005646945).

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 agm005646945
data_agm005646945
_cell_length_a     6.98068
_cell_length_b     7.93223
_cell_length_c     9.25284
_cell_angle_alpha  115.38111
_cell_angle_beta   98.69254
_cell_angle_gamma  90.00000
_cell_volume       456.37487
_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 0.19607 0.41487 0.82974 1.00000
  Ac2 Ac 0.80393 0.58513 0.17026 1.00000
  Ac3 Ac 0.10597 0.81337 0.62674 1.00000
  Ac4 Ac 0.89403 0.18663 0.37326 1.00000
  Ac5 Ac 0.36765 0.89694 0.29241 1.00000
  Ac6 Ac 0.36765 0.39547 0.29241 1.00000
  Ac7 Ac 0.63235 0.60453 0.70759 1.00000
  Ac8 Ac 0.63235 0.10306 0.70759 1.00000
  Co1 Co 0.66492 0.73383 0.46766 1.00000
  Co2 Co 0.33508 0.26617 0.53234 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 1.00000 0.17971 0.00000 1.00000
  Hg3 Hg 0.00000 0.82029 1.00000 1.00000
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