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Ac2Al3Hg5

Alexandria ALEX

Alex-ID: agm005609313 · Space group: Ibam (#72)

Basic Information

Formula
Ac2Al3Hg5
Alex-ID
agm005609313
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
500.51
ų
Cell a
6.6675
Å
Cell b
9.3396
Å
Cell c
9.3396
Å
α angle
74.24
°
β angle
69.09
°
γ angle
69.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Al3Hg5
Ac
4.00 · 20.0%
Al
6.00 · 30.0%
Hg
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.3145
eV/atom
Corrected total energy
-48.8064
eV
Raw total energy
-48.8064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
8.4263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_104_spg72

Decomposition

Ac(AlHg)2 AcHg3 Hg

Computed at

2023-06-13 19:23:58.859239

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: agm005609313).

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 agm005609313
data_agm005609313
_cell_length_a     6.66753
_cell_length_b     9.33957
_cell_length_c     9.33956
_cell_angle_alpha  74.23727
_cell_angle_beta   69.08696
_cell_angle_gamma  69.08696
_cell_volume       500.50723
_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 0.12964 0.61279 0.12793 1.00000
  Ac2 Ac 0.62964 0.12793 0.61279 1.00000
  Ac3 Ac 0.87036 0.38721 0.87207 1.00000
  Ac4 Ac 0.37036 0.87207 0.38721 1.00000
  Al1 Al 0.37176 0.50462 0.75187 1.00000
  Al2 Al 0.87176 0.75187 0.50462 1.00000
  Al3 Al 0.62824 0.49538 0.24813 1.00000
  Al4 Al 0.12824 0.24813 0.49538 1.00000
  Al5 Al 0.25000 0.00000 0.00000 1.00000
  Al6 Al 0.75000 0.00000 0.00000 1.00000
  Hg1 Hg 0.39211 0.25358 0.96221 1.00000
  Hg2 Hg 0.89211 0.96221 0.25358 1.00000
  Hg3 Hg 0.60789 0.74642 0.03779 1.00000
  Hg4 Hg 0.10789 0.03779 0.74642 1.00000
  Hg5 Hg 0.49454 0.75546 0.75546 1.00000
  Hg6 Hg 0.50546 0.24454 0.24454 1.00000
  Hg7 Hg 0.75000 0.50000 0.50000 1.00000
  Hg8 Hg 0.25000 0.50000 0.50000 1.00000
  Hg9 Hg 0.00546 0.24454 0.24454 1.00000
  Hg10 Hg 0.99454 0.75546 0.75546 1.00000
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