Navigation

HEAS Data Platform · Materials Science Database

Ac4Pr3S8

Alexandria ALEX

Alex-ID: agm005701622 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Pr3S8
Alex-ID
agm005701622
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
424.62
ų
Cell a
8.5005
Å
Cell b
8.4329
Å
Cell c
8.4329
Å
α angle
90.06
°
β angle
120.20
°
γ angle
120.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Pr3S8
Ac
4.00 · 26.7%
Pr
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
-2.3608
eV/atom
Corrected total energy
-99.2167
eV
Raw total energy
-93.9091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Ac2S3 AcPr4S5 AcS

Computed at

2023-06-29 19:02:42.939587

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: agm005701622).

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 agm005701622
data_agm005701622
_cell_length_a     8.50055
_cell_length_b     8.43286
_cell_length_c     8.43286
_cell_angle_alpha  90.06089
_cell_angle_beta   120.19995
_cell_angle_gamma  120.19995
_cell_volume       424.61761
_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 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.00000 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  S1 S 0.50227 0.25482 0.25482 1.00000
  S2 S 0.00000 0.74905 0.25095 1.00000
  S3 S 0.00823 0.25481 0.25481 1.00000
  S4 S 0.50000 0.74641 0.25359 1.00000
  S5 S 0.50000 0.25359 0.74641 1.00000
  S6 S 0.99177 0.74519 0.74519 1.00000
  S7 S 1.00000 0.25095 0.74905 1.00000
  S8 S 0.49773 0.74518 0.74518 1.00000
Get direct link