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Ac6P2Se3S

Alexandria ALEX

Alex-ID: agm040342080 · Space group: C2/m (#12)

Basic Information

Formula
Ac6P2Se3S
Alex-ID
agm040342080
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.56
ų
Cell a
7.6388
Å
Cell b
7.6388
Å
Cell c
7.7623
Å
α angle
80.57
°
β angle
80.57
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6P2Se3S
Ac
6.00 · 50.0%
P
2.00 · 16.7%
Se
3.00 · 25.0%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8759
eV/atom
Corrected total energy
-72.5802
eV
Raw total energy
-71.9168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
5.2694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

Ac6P2Se3S

Computed at

2024-11-08 16:20:38.808082

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: agm040342080).

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 agm040342080
data_agm040342080
_cell_length_a     7.63880
_cell_length_b     7.63880
_cell_length_c     7.76225
_cell_angle_alpha  80.57462
_cell_angle_beta   80.57462
_cell_angle_gamma  120.01304
_cell_volume       370.56209
_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 0.58581 0.92254 0.73267 1.00000
  Ac2 Ac 0.74082 0.74082 0.26728 1.00000
  Ac3 Ac 0.41419 0.07746 0.26733 1.00000
  Ac4 Ac 0.92254 0.58581 0.73267 1.00000
  Ac5 Ac 0.25918 0.25918 0.73272 1.00000
  Ac6 Ac 0.07746 0.41419 0.26733 1.00000
  P1 P 0.66659 0.33341 0.50000 1.00000
  P2 P 0.33341 0.66659 0.50000 1.00000
  Se1 Se 0.83338 0.16662 0.00000 1.00000
  Se2 Se 0.16662 0.83338 0.00000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
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