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Pr4Bi4S8O3F

Alexandria ALEX

Alex-ID: agm011006445 · Space group: I-42m (#121)

Basic Information

Formula
Pr4Bi4S8O3F
Alex-ID
agm011006445
Elements
5
Sites
20
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
451.59
ų
Cell a
14.3946
Å
Cell b
14.3946
Å
Cell c
14.3946
Å
α angle
157.09
°
β angle
157.09
°
γ angle
32.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Bi4S8O3F
Pr
4.00 · 20.0%
Bi
4.00 · 20.0%
S
8.00 · 40.0%
O
3.00 · 15.0%
F
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-2.1242
eV/atom
Corrected total energy
-126.4574
eV
Raw total energy
-119.0428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D4E8_0_spg121

Decomposition

Pr2SO2 Bi2S3 PrSF Bi

Computed at

2025-04-01 08:45:41

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: agm011006445).

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 agm011006445
data_agm011006445
_cell_length_a     14.39462
_cell_length_b     14.39462
_cell_length_c     14.39462
_cell_angle_alpha  157.09073
_cell_angle_beta   157.09073
_cell_angle_gamma  32.62207
_cell_volume       451.58812
_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 0.71323 0.19163 0.00000 1.00000
  Pr2 Pr 0.19163 0.71323 0.00000 1.00000
  Pr3 Pr 0.28677 0.28677 0.47840 1.00000
  Pr4 Pr 0.80837 0.80837 0.52160 1.00000
  Bi1 Bi 0.06311 0.06311 0.50285 1.00000
  Bi2 Bi 0.56026 0.56026 0.49715 1.00000
  Bi3 Bi 0.93689 0.43974 0.00000 1.00000
  Bi4 Bi 0.43974 0.93689 0.00000 1.00000
  S1 S 0.56322 0.04689 0.00000 1.00000
  S2 S 0.04689 0.56322 0.00000 1.00000
  S3 S 0.43678 0.43678 0.48367 1.00000
  S4 S 0.95311 0.95311 0.51633 1.00000
  S5 S 0.15825 0.15825 0.50464 1.00000
  S6 S 0.65361 0.65361 0.49536 1.00000
  S7 S 0.84175 0.34639 0.00000 1.00000
  S8 S 0.34639 0.84175 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.50000 1.00000
  O3 O 0.00000 0.50000 0.50000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
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