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Ac2AlZnS6

Alexandria ALEX

Alex-ID: agm004970652 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ac2AlZnS6
Alex-ID
agm004970652
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
445.24
ų
Cell a
6.2975
Å
Cell b
7.3757
Å
Cell c
9.5856
Å
α angle
90.00
°
β angle
89.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2AlZnS6
Ac
4.00 · 20.0%
Al
2.00 · 10.0%
Zn
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1626
eV/atom
Formation energy
-1.7888
eV/atom
Corrected total energy
-111.7876
eV
Raw total energy
-103.8261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5670
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

AcS2 Ac3AlZnS7 Al2ZnS4 ZnS

Computed at

2022-07-17 18:52:07.789294

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: agm004970652).

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 agm004970652
data_agm004970652
_cell_length_a     6.29754
_cell_length_b     7.37567
_cell_length_c     9.58563
_cell_angle_alpha  90.00000
_cell_angle_beta   89.89137
_cell_angle_gamma  90.00000
_cell_volume       445.23852
_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 0.04393 0.89854 0.25145 1.00000
  Ac2 Ac 0.54393 0.60146 0.75145 1.00000
  Ac3 Ac 0.95607 0.10146 0.74855 1.00000
  Ac4 Ac 0.45607 0.39854 0.24855 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  S1 S 0.32332 0.69294 0.03991 1.00000
  S2 S 0.82332 0.80706 0.53991 1.00000
  S3 S 0.67668 0.30706 0.96009 1.00000
  S4 S 0.17668 0.19294 0.46009 1.00000
  S5 S 0.31066 0.67537 0.46248 1.00000
  S6 S 0.81066 0.82463 0.96248 1.00000
  S7 S 0.68934 0.32463 0.53752 1.00000
  S8 S 0.18934 0.17537 0.03752 1.00000
  S9 S 0.92127 0.50597 0.25234 1.00000
  S10 S 0.42127 0.99403 0.75234 1.00000
  S11 S 0.07873 0.49403 0.74766 1.00000
  S12 S 0.57873 0.00597 0.24766 1.00000
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