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Pr3Er5S8

Alexandria ALEX

Alex-ID: agm008968898 · Space group: R-3m (#166)

Basic Information

Formula
Pr3Er5S8
Alex-ID
agm008968898
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
351.00
ų
Cell a
7.9863
Å
Cell b
7.9863
Å
Cell c
7.9863
Å
α angle
58.88
°
β angle
58.88
°
γ angle
58.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Er5S8
Pr
3.00 · 18.8%
Er
5.00 · 31.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-2.3050
eV/atom
Corrected total energy
-107.0654
eV
Raw total energy
-101.7577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

PrEr4S5 PrErS2

Computed at

2024-04-24 11:41:17.565836

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: agm008968898).

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 agm008968898
data_agm008968898
_cell_length_a     7.98630
_cell_length_b     7.98630
_cell_length_c     7.98630
_cell_angle_alpha  58.88281
_cell_angle_beta   58.88281
_cell_angle_gamma  58.88281
_cell_volume       350.99685
_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
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Er5 Er 0.50000 0.50000 0.50000 1.00000
  S1 S 0.73526 0.24941 0.24941 1.00000
  S2 S 0.24941 0.73526 0.24941 1.00000
  S3 S 0.24941 0.24941 0.73526 1.00000
  S4 S 0.74224 0.74224 0.74224 1.00000
  S5 S 0.26474 0.75059 0.75059 1.00000
  S6 S 0.75059 0.26474 0.75059 1.00000
  S7 S 0.75059 0.75059 0.26474 1.00000
  S8 S 0.25776 0.25776 0.25776 1.00000
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