Navigation

HEAS Data Platform · Materials Science Database

BaCePdS3

Alexandria ALEX

Alex-ID: agm024188217 · Space group: Cmcm (#63)

Basic Information

Formula
BaCePdS3
Alex-ID
agm024188217
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
290.15
ų
Cell a
7.1196
Å
Cell b
7.1196
Å
Cell c
10.3299
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCePdS3
Ba
2.00 · 16.7%
Ce
2.00 · 16.7%
Pd
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0211
eV/atom
Corrected total energy
-75.1169
eV
Raw total energy
-71.1361
eV

Electronic Structure

Indirect band gap
0.1811
eV
Direct band gap
0.2708
eV
DOS at Fermi level
0.3065
Total magnetisation
0.2711
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

BaCePdS3

Computed at

2024-12-09 18:46:38

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: agm024188217).

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 agm024188217
data_agm024188217
_cell_length_a     7.11962
_cell_length_b     7.11962
_cell_length_c     10.32992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.34898
_cell_volume       290.15135
_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
  Ba1 Ba 0.75530 0.24470 0.25000 1.00000
  Ba2 Ba 0.24470 0.75530 0.75000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.03040 0.96960 0.25000 1.00000
  Pd2 Pd 0.96960 0.03040 0.75000 1.00000
  S1 S 0.86619 0.13381 0.94434 1.00000
  S2 S 0.13381 0.86619 0.05566 1.00000
  S3 S 0.13381 0.86619 0.44434 1.00000
  S4 S 0.86619 0.13381 0.55566 1.00000
  S5 S 0.42933 0.57067 0.25000 1.00000
  S6 S 0.57067 0.42933 0.75000 1.00000
Get direct link