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Ac5(PaS6)2

Alexandria ALEX

Alex-ID: agm003370252 · Space group: C2/m (#12)

Basic Information

Formula
Ac5(PaS6)2
Alex-ID
agm003370252
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
574.05
ų
Cell a
7.7696
Å
Cell b
9.0154
Å
Cell c
9.5217
Å
α angle
105.73
°
β angle
90.00
°
γ angle
115.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(PaS6)2
Ac
5.00 · 26.3%
Pa
2.00 · 10.5%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-2.4187
eV/atom
Corrected total energy
-135.0235
eV
Raw total energy
-127.0620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
3.4603
Total magnetisation
1.0547
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Ac2PaS5 Ac3PaS7

Computed at

2022-02-08 10:40:49.099066

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: agm003370252).

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 agm003370252
data_agm003370252
_cell_length_a     7.76964
_cell_length_b     9.01535
_cell_length_c     9.52173
_cell_angle_alpha  105.73320
_cell_angle_beta   90.00000
_cell_angle_gamma  115.52544
_cell_volume       574.04565
_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 0.29797 0.59594 0.63805 1.00000
  Ac2 Ac 0.30934 0.61869 0.17242 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  Ac4 Ac 0.69066 0.38131 0.82758 1.00000
  Ac5 Ac 0.70203 0.40406 0.36195 1.00000
  Pa1 Pa 0.75175 0.00000 0.00000 1.00000
  Pa2 Pa 0.24825 0.00000 0.00000 1.00000
  S1 S 0.99960 0.99920 0.19054 1.00000
  S2 S 0.09923 0.66126 0.91483 1.00000
  S3 S 0.56203 0.66126 0.91483 1.00000
  S4 S 0.10038 0.69805 0.42946 1.00000
  S5 S 0.59767 0.69805 0.42946 1.00000
  S6 S 0.49854 0.99708 0.80022 1.00000
  S7 S 0.50146 0.00292 0.19978 1.00000
  S8 S 0.89962 0.30195 0.57054 1.00000
  S9 S 0.40233 0.30195 0.57054 1.00000
  S10 S 0.90077 0.33874 0.08517 1.00000
  S11 S 0.43797 0.33874 0.08517 1.00000
  S12 S 0.00040 0.00080 0.80946 1.00000
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