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CsPrCuS3

Alexandria ALEX

Alex-ID: agm002183571 · Space group: Cmcm (#63)

Basic Information

Formula
CsPrCuS3
Alex-ID
agm002183571
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
349.64
ų
Cell a
4.1266
Å
Cell b
7.9348
Å
Cell c
11.0591
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPrCuS3
Pr
2.00 · 16.7%
Cs
2.00 · 16.7%
S
6.00 · 50.0%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-1.5436
eV/atom
Corrected total energy
-62.8883
eV
Raw total energy
-58.9075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
12.8508
Total magnetisation
1.5763
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

CsPr2CuS4 CsPrS2 Cs2S5 CsCu3S2

Computed at

2018-12-28 21:24:22

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: agm002183571).

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 agm002183571
data_agm002183571
_cell_length_a     4.12664
_cell_length_b     7.93477
_cell_length_c     11.05910
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.08473
_cell_volume       349.64070
_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 0.00000 0.00000 0.00000 1.00000
  Cs1 Cs 0.26010 0.51995 0.75000 1.00000
  Cs2 Cs 0.73990 0.48005 0.25000 1.00000
  S1 S 0.95546 0.91060 0.75000 1.00000
  S2 S 0.04454 0.08940 0.25000 1.00000
  S3 S 0.38340 0.76711 0.42744 1.00000
  S4 S 0.61660 0.23289 0.57256 1.00000
  S5 S 0.61660 0.23289 0.92744 1.00000
  S6 S 0.38340 0.76711 0.07256 1.00000
  Cu1 Cu 0.53707 0.07321 0.75000 1.00000
  Cu2 Cu 0.46293 0.92679 0.25000 1.00000
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