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Ac5(HCl)2

Alexandria ALEX

Alex-ID: agm007234772 · Space group: Cc (#9)

Basic Information

Formula
Ac5(HCl)2
Alex-ID
agm007234772
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
548.89
ų
Cell a
12.8490
Å
Cell b
12.8490
Å
Cell c
6.8425
Å
α angle
58.28
°
β angle
58.28
°
γ angle
35.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(HCl)2
Ac
10.00 · 55.6%
H
4.00 · 22.2%
Cl
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2174
eV/atom
Formation energy
-0.8712
eV/atom
Corrected total energy
-74.7408
eV
Raw total energy
-74.7408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
13.2288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1890_spg9

Decomposition

Ac AcH2 AcCl3

Computed at

2024-03-15 08:25:58.553055

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: agm007234772).

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 agm007234772
data_agm007234772
_cell_length_a     12.84904
_cell_length_b     12.84904
_cell_length_c     6.84251
_cell_angle_alpha  58.28394
_cell_angle_beta   58.28394
_cell_angle_gamma  35.64771
_cell_volume       548.89241
_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 0.42309 0.12926 0.21628 1.00000
  Ac2 Ac 0.86210 0.56336 0.35863 1.00000
  Ac3 Ac 0.12926 0.42309 0.71628 1.00000
  Ac4 Ac 0.56336 0.86210 0.85863 1.00000
  Ac5 Ac 0.22800 0.58072 0.94841 1.00000
  Ac6 Ac 0.76016 0.41108 0.09820 1.00000
  Ac7 Ac 0.58072 0.22800 0.44841 1.00000
  Ac8 Ac 0.41108 0.76016 0.59820 1.00000
  Ac9 Ac 0.17616 0.81868 0.27471 1.00000
  Ac10 Ac 0.81868 0.17616 0.77471 1.00000
  H1 H 0.14422 0.43611 0.05567 1.00000
  H2 H 0.43611 0.14422 0.55567 1.00000
  H3 H 0.12786 0.86173 0.65252 1.00000
  H4 H 0.86173 0.12786 0.15252 1.00000
  Cl1 Cl 0.88365 0.81367 0.70370 1.00000
  Cl2 Cl 0.10495 0.17520 0.35588 1.00000
  Cl3 Cl 0.81367 0.88365 0.20370 1.00000
  Cl4 Cl 0.17520 0.10495 0.85588 1.00000
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