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BaPdS

Alexandria ALEX

Alex-ID: agm003140643 · Space group: P-1 (#2)

Basic Information

Formula
BaPdS
Alex-ID
agm003140643
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
163.62
ų
Cell a
4.4743
Å
Cell b
8.6934
Å
Cell c
6.3113
Å
α angle
45.55
°
β angle
90.71
°
γ angle
75.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPdS
S
2.00 · 33.3%
Ba
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1683
eV/atom
Formation energy
-1.4402
eV/atom
Corrected total energy
-31.1275
eV
Raw total energy
-29.8006
eV

Electronic Structure

Indirect band gap
0.3302
eV
Direct band gap
0.7334
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1633_spg38

Decomposition

Pd BaS

Computed at

2015-04-09 07:31:10

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: agm003140643).

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 agm003140643
data_agm003140643
_cell_length_a     4.47431
_cell_length_b     8.69339
_cell_length_c     6.31132
_cell_angle_alpha  45.54870
_cell_angle_beta   90.70913
_cell_angle_gamma  75.70775
_cell_volume       163.61563
_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
  S1 S 0.34041 0.39193 0.64939 1.00000
  S2 S 0.06470 0.96439 0.56903 1.00000
  Ba1 Ba 0.05883 0.95362 0.08107 1.00000
  Ba2 Ba 0.34592 0.40265 0.13738 1.00000
  Pd1 Pd 0.62263 0.84638 0.64747 1.00000
  Pd2 Pd 0.78250 0.50992 0.57099 1.00000
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