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Ac3Pr4NdS8

Alexandria ALEX

Alex-ID: agm004729902 · Space group: R-3m (#166)

Basic Information

Formula
Ac3Pr4NdS8
Alex-ID
agm004729902
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
412.77
ų
Cell a
8.3607
Å
Cell b
8.3540
Å
Cell c
8.3604
Å
α angle
120.02
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pr4NdS8
Ac
3.00 · 18.8%
Pr
4.00 · 25.0%
Nd
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-2.3370
eV/atom
Corrected total energy
-106.6456
eV
Raw total energy
-101.3379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
8.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

AcPr4S5 AcS PrNd2S3

Computed at

2022-07-14 08:34:23.740903

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: agm004729902).

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 agm004729902
data_agm004729902
_cell_length_a     8.36072
_cell_length_b     8.35403
_cell_length_c     8.36037
_cell_angle_alpha  120.01978
_cell_angle_beta   120.00139
_cell_angle_gamma  90.00000
_cell_volume       412.77278
_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 0.50000 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  S1 S 0.24872 0.75631 0.00760 1.00000
  S2 S 0.24878 0.75637 0.49756 1.00000
  S3 S 0.24601 0.23803 0.49202 1.00000
  S4 S 0.75888 0.75631 0.00760 1.00000
  S5 S 0.24112 0.24369 0.99240 1.00000
  S6 S 0.75399 0.76197 0.50798 1.00000
  S7 S 0.75122 0.24363 0.50244 1.00000
  S8 S 0.75128 0.24369 0.99240 1.00000
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