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Ba(Pd2S)2

Alexandria ALEX

Alex-ID: agm096417852 · Space group: P2 (#3)

Basic Information

Formula
Ba(Pd2S)2
Alex-ID
agm096417852
Elements
3
Sites
7
Space group
P2 (#3)
Crystal system
monoclinic
Volume
147.88
ų
Cell a
4.0537
Å
Cell b
4.9296
Å
Cell c
7.4302
Å
α angle
95.17
°
β angle
89.90
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Pd2S)2
Ba
1.00 · 14.3%
Pd
4.00 · 57.1%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1940
eV/atom
Formation energy
-0.7096
eV/atom
Corrected total energy
-35.9159
eV
Raw total energy
-34.5890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0331
eV
DOS at Fermi level
4.7296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_32_spg6

Decomposition

Pd4S BaS

Computed at

2025-04-11 13:09:55

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: agm096417852).

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 agm096417852
data_agm096417852
_cell_length_a     4.05375
_cell_length_b     4.92964
_cell_length_c     7.43025
_cell_angle_alpha  95.16559
_cell_angle_beta   89.90418
_cell_angle_gamma  89.98895
_cell_volume       147.87914
_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 0.91931 0.14686 0.99988 1.00000
  Pd1 Pd 0.43216 0.56090 0.68189 1.00000
  Pd2 Pd 0.93277 0.37519 0.42154 1.00000
  Pd3 Pd 0.93206 0.90715 0.57932 1.00000
  Pd4 Pd 0.43296 0.72161 0.31783 1.00000
  S1 S 0.41785 0.64716 0.99950 1.00000
  S2 S 0.43290 0.14111 0.50004 1.00000
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