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PrCdSbS

Alexandria ALEX

Alex-ID: agm005203356 · Space group: P4/nmm (#129)

Basic Information

Formula
PrCdSbS
Alex-ID
agm005203356
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
218.47
ų
Cell a
4.6789
Å
Cell b
4.6789
Å
Cell c
9.9795
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCdSbS
Pr
2.00 · 25.0%
Cd
2.00 · 25.0%
Sb
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
-1.1435
eV/atom
Corrected total energy
-37.0628
eV
Raw total energy
-35.7359
eV

Electronic Structure

Indirect band gap
0.0220
eV
Direct band gap
0.0220
eV
DOS at Fermi level
0.4278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1554_spg129

Decomposition

PrSbS Cd

Computed at

2022-07-11 13:59:16.852511

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: agm005203356).

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 agm005203356
data_agm005203356
_cell_length_a     4.67890
_cell_length_b     4.67890
_cell_length_c     9.97953
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.47334
_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 0.50000 0.00000 0.65395 1.00000
  Pr2 Pr 0.00000 0.50000 0.34605 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.81063 1.00000
  Sb2 Sb 0.50000 0.00000 0.18937 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
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