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AcPS4

Alexandria ALEX

Alex-ID: agm003735752 · Space group: P2_1/m (#11)

Basic Information

Formula
AcPS4
Alex-ID
agm003735752
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
327.70
ų
Cell a
6.0267
Å
Cell b
7.7293
Å
Cell c
9.3026
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPS4
Ac
2.00 · 16.7%
P
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5298
eV/atom
Corrected total energy
-70.4143
eV
Raw total energy
-65.1066
eV

Electronic Structure

Indirect band gap
1.6214
eV
Direct band gap
1.6214
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1246_spg11

Decomposition

AcPS4

Computed at

2022-05-02 09:28:57.022762

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: agm003735752).

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 agm003735752
data_agm003735752
_cell_length_a     6.02669
_cell_length_b     7.72930
_cell_length_c     9.30265
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.86825
_cell_volume       327.69637
_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 0.97139 0.65545 0.75000 1.00000
  Ac2 Ac 0.02861 0.34455 0.25000 1.00000
  P1 P 0.95639 0.14156 0.75000 1.00000
  P2 P 0.04361 0.85844 0.25000 1.00000
  S1 S 0.60304 0.79771 0.75000 1.00000
  S2 S 0.39696 0.20229 0.25000 1.00000
  S3 S 0.32184 0.17488 0.75000 1.00000
  S4 S 0.67816 0.82512 0.25000 1.00000
  S5 S 0.05985 0.69691 0.07911 1.00000
  S6 S 0.94015 0.30309 0.57911 1.00000
  S7 S 0.05985 0.69691 0.42089 1.00000
  S8 S 0.94015 0.30309 0.92089 1.00000
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