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Ac5(HfS6)2

Alexandria ALEX

Alex-ID: agm005683090 · Space group: C2/m (#12)

Basic Information

Formula
Ac5(HfS6)2
Alex-ID
agm005683090
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
544.11
ų
Cell a
7.3987
Å
Cell b
8.9635
Å
Cell c
9.4248
Å
α angle
105.55
°
β angle
90.00
°
γ angle
114.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(HfS6)2
Ac
5.00 · 26.3%
Hf
2.00 · 10.5%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-2.3401
eV/atom
Corrected total energy
-134.4401
eV
Raw total energy
-126.4785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.0156
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Ac2HfS5 AcS2

Computed at

2023-06-26 10:05:23.969587

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: agm005683090).

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 agm005683090
data_agm005683090
_cell_length_a     7.39874
_cell_length_b     8.96346
_cell_length_c     9.42482
_cell_angle_alpha  105.54858
_cell_angle_beta   90.00000
_cell_angle_gamma  114.37560
_cell_volume       544.11053
_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 0.30292 0.60584 0.64626 1.00000
  Ac2 Ac 0.31171 0.62343 0.16373 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  Ac4 Ac 0.68829 0.37657 0.83627 1.00000
  Ac5 Ac 0.69708 0.39416 0.35374 1.00000
  Hf1 Hf 0.75105 0.00000 0.00000 1.00000
  Hf2 Hf 0.24895 0.00000 0.00000 1.00000
  S1 S 0.99943 0.99887 0.18271 1.00000
  S2 S 0.09355 0.67568 0.91879 1.00000
  S3 S 0.58213 0.67568 0.91879 1.00000
  S4 S 0.09846 0.69742 0.42714 1.00000
  S5 S 0.59896 0.69742 0.42714 1.00000
  S6 S 0.49784 0.99568 0.80831 1.00000
  S7 S 0.50216 0.00432 0.19169 1.00000
  S8 S 0.90154 0.30258 0.57286 1.00000
  S9 S 0.40104 0.30258 0.57286 1.00000
  S10 S 0.90645 0.32432 0.08121 1.00000
  S11 S 0.41787 0.32432 0.08121 1.00000
  S12 S 0.00057 0.00113 0.81729 1.00000
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