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CePr4S7

Alexandria ALEX

Alex-ID: agm006073347 · Space group: Cm (#8)

Basic Information

Formula
CePr4S7
Alex-ID
agm006073347
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
312.16
ų
Cell a
3.9849
Å
Cell b
7.0523
Å
Cell c
11.9944
Å
α angle
104.48
°
β angle
90.00
°
γ angle
106.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr4S7
Ce
1.00 · 8.3%
Pr
4.00 · 33.3%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-2.4074
eV/atom
Corrected total energy
-82.8506
eV
Raw total energy
-78.2064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
8.2315
Total magnetisation
1.0326
μB

Additional Information

Prototype ID

AB4C7_346_spg8

Decomposition

Pr2S3 CeS

Computed at

2023-08-14 17:48:01.775684

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: agm006073347).

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 agm006073347
data_agm006073347
_cell_length_a     3.98492
_cell_length_b     7.05229
_cell_length_c     11.99442
_cell_angle_alpha  104.48097
_cell_angle_beta   90.00000
_cell_angle_gamma  106.41104
_cell_volume       312.16472
_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
  Ce1 Ce 0.88777 0.77554 0.57871 1.00000
  Pr1 Pr 0.69941 0.39883 0.81065 1.00000
  Pr2 Pr 0.30108 0.60217 0.19095 1.00000
  Pr3 Pr 0.99959 0.99917 0.99925 1.00000
  Pr4 Pr 0.11179 0.22357 0.42165 1.00000
  S1 S 0.74029 0.48058 0.35237 1.00000
  S2 S 0.26292 0.52584 0.64870 1.00000
  S3 S 0.34035 0.68070 0.94933 1.00000
  S4 S 0.65957 0.31914 0.05051 1.00000
  S5 S 0.04269 0.08538 0.78260 1.00000
  S6 S 0.95657 0.91313 0.21503 1.00000
  S7 S 0.49797 0.99594 0.50026 1.00000
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