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Pr8ZnSe4S3

Alexandria ALEX

Alex-ID: agm004720183 · Space group: R-3m (#166)

Basic Information

Formula
Pr8ZnSe4S3
Alex-ID
agm004720183
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
423.27
ų
Cell a
8.3774
Å
Cell b
8.4788
Å
Cell c
8.3794
Å
α angle
119.63
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8ZnSe4S3
Pr
8.00 · 50.0%
Zn
1.00 · 6.3%
Se
4.00 · 25.0%
S
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-1.8395
eV/atom
Corrected total energy
-95.3258
eV
Raw total energy
-93.3354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.4721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pr4ZnSe3 Pr5SeS4 Pr5ZnSe4

Computed at

2023-02-05 10:59:53.307497

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: agm004720183).

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 agm004720183
data_agm004720183
_cell_length_a     8.37735
_cell_length_b     8.47884
_cell_length_c     8.37938
_cell_angle_alpha  119.62776
_cell_angle_beta   119.99199
_cell_angle_gamma  90.00000
_cell_volume       423.26558
_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 0.24883 0.73924 0.99051 1.00000
  Pr2 Pr 0.24875 0.73921 0.49751 1.00000
  Pr3 Pr 0.25645 0.26925 0.51290 1.00000
  Pr4 Pr 0.74168 0.73924 0.99051 1.00000
  Pr5 Pr 0.25832 0.26076 0.00949 1.00000
  Pr6 Pr 0.74355 0.73075 0.48710 1.00000
  Pr7 Pr 0.75125 0.26079 0.50249 1.00000
  Pr8 Pr 0.75117 0.26076 0.00949 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
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