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Ac8P3SeS4

Alexandria ALEX

Alex-ID: agm004720331 · Space group: R-3m (#166)

Basic Information

Formula
Ac8P3SeS4
Alex-ID
agm004720331
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
476.34
ų
Cell a
8.7848
Å
Cell b
8.7475
Å
Cell c
8.7854
Å
α angle
120.15
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8P3SeS4
Ac
8.00 · 50.0%
P
3.00 · 18.8%
Se
1.00 · 6.3%
S
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-2.0023
eV/atom
Corrected total energy
-101.1346
eV
Raw total energy
-98.4807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ac3PS2 Ac2PSe

Computed at

2023-02-05 03:58:14.626994

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: agm004720331).

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 agm004720331
data_agm004720331
_cell_length_a     8.78480
_cell_length_b     8.74748
_cell_length_c     8.78540
_cell_angle_alpha  120.14515
_cell_angle_beta   119.99775
_cell_angle_gamma  90.00000
_cell_volume       476.34255
_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 0.25407 0.74915 0.99505 1.00000
  Ac2 Ac 0.25412 0.74914 0.50823 1.00000
  Ac3 Ac 0.25213 0.25630 0.50426 1.00000
  Ac4 Ac 0.74098 0.74915 0.99505 1.00000
  Ac5 Ac 0.25902 0.25085 0.00495 1.00000
  Ac6 Ac 0.74787 0.74370 0.49574 1.00000
  Ac7 Ac 0.74588 0.25086 0.49177 1.00000
  Ac8 Ac 0.74593 0.25085 0.00495 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
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