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Ac12Si5Hg

Alexandria ALEX

Alex-ID: agm006079656 · Space group: Immm (#71)

Basic Information

Formula
Ac12Si5Hg
Alex-ID
agm006079656
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
625.03
ų
Cell a
9.3326
Å
Cell b
9.3326
Å
Cell c
9.3326
Å
α angle
107.30
°
β angle
110.86
°
γ angle
110.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Si5Hg
Ac
12.00 · 66.7%
Si
5.00 · 27.8%
Hg
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.3627
eV/atom
Corrected total energy
-83.3060
eV
Raw total energy
-83.3060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
15.3420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_7_spg71

Decomposition

Ac3Si2 Ac AcHg

Computed at

2023-08-10 18:30:05.929111

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: agm006079656).

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 agm006079656
data_agm006079656
_cell_length_a     9.33256
_cell_length_b     9.33256
_cell_length_c     9.33256
_cell_angle_alpha  107.29644
_cell_angle_beta   110.85649
_cell_angle_gamma  110.28292
_cell_volume       625.03185
_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 0.55655 0.82463 0.73193 1.00000
  Ac2 Ac 0.44345 0.17537 0.26807 1.00000
  Ac3 Ac 0.90730 0.17537 0.73193 1.00000
  Ac4 Ac 0.09270 0.82463 0.26807 1.00000
  Ac5 Ac 0.70383 0.67817 0.38200 1.00000
  Ac6 Ac 0.29617 0.32183 0.61800 1.00000
  Ac7 Ac 0.29617 0.67817 0.97435 1.00000
  Ac8 Ac 0.70383 0.32183 0.02565 1.00000
  Ac9 Ac 0.80184 0.56592 0.76409 1.00000
  Ac10 Ac 0.19816 0.43408 0.23591 1.00000
  Ac11 Ac 0.19816 0.96225 0.76409 1.00000
  Ac12 Ac 0.80184 0.03775 0.23591 1.00000
  Si1 Si 0.61972 0.61972 0.00000 1.00000
  Si2 Si 0.38028 0.38028 1.00000 1.00000
  Si3 Si 0.50000 0.10918 0.60918 1.00000
  Si4 Si 0.50000 0.89082 0.39082 1.00000
  Si5 Si 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
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