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Ce2CrPdS5

Alexandria ALEX

Alex-ID: agm005159446 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2CrPdS5
Alex-ID
agm005159446
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
351.01
ų
Cell a
3.8191
Å
Cell b
8.3450
Å
Cell c
11.3138
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2CrPdS5
Ce
4.00 · 22.2%
Cr
2.00 · 11.1%
Pd
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
-1.6490
eV/atom
Corrected total energy
-124.3243
eV
Raw total energy
-117.6897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
19.8801
Total magnetisation
8.2391
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

CeCrS3 CePdS2

Computed at

2023-01-19 13:53:09.407263

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: agm005159446).

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 agm005159446
data_agm005159446
_cell_length_a     3.81910
_cell_length_b     8.34499
_cell_length_c     11.31385
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.22795
_cell_volume       351.00914
_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 0.87080 0.74160 0.80869 1.00000
  Ce2 Ce 0.11079 0.22157 0.69638 1.00000
  Ce3 Ce 0.12920 0.25840 0.30869 1.00000
  Ce4 Ce 0.88921 0.77843 0.19638 1.00000
  Cr1 Cr 0.80256 0.60511 0.51579 1.00000
  Cr2 Cr 0.19744 0.39489 0.01579 1.00000
  Pd1 Pd 0.56133 0.12266 0.94677 1.00000
  Pd2 Pd 0.43867 0.87734 0.44677 1.00000
  S1 S 0.34929 0.69858 0.00413 1.00000
  S2 S 0.69765 0.39530 0.85901 1.00000
  S3 S 0.49308 0.98615 0.76672 1.00000
  S4 S 0.28558 0.57116 0.65682 1.00000
  S5 S 0.94576 0.89151 0.56964 1.00000
  S6 S 0.65071 0.30142 0.50413 1.00000
  S7 S 0.30235 0.60470 0.35901 1.00000
  S8 S 0.50692 0.01385 0.26672 1.00000
  S9 S 0.71442 0.42884 0.15682 1.00000
  S10 S 0.05424 0.10849 0.06964 1.00000
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