Navigation

HEAS Data Platform · Materials Science Database

Ba4PdCl

Alexandria ALEX

Alex-ID: agm005759174 · Space group: C2/m (#12)

Basic Information

Formula
Ba4PdCl
Alex-ID
agm005759174
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.66
ų
Cell a
4.5863
Å
Cell b
8.0368
Å
Cell c
8.3522
Å
α angle
101.50
°
β angle
90.02
°
γ angle
106.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4PdCl
Ba
4.00 · 66.7%
Pd
1.00 · 16.7%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-0.8822
eV/atom
Corrected total energy
-19.4311
eV
Raw total energy
-19.4311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6664
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1899_spg12

Decomposition

Ba6Pd Ba3Pd BaCl2

Computed at

2023-08-05 00:16:20.314538

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: agm005759174).

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 agm005759174
data_agm005759174
_cell_length_a     4.58625
_cell_length_b     8.03680
_cell_length_c     8.35216
_cell_angle_alpha  101.49601
_cell_angle_beta   90.01522
_cell_angle_gamma  106.53728
_cell_volume       288.66323
_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 0.87470 0.74915 0.64398 1.00000
  Ba2 Ba 0.12528 0.25082 0.35602 1.00000
  Ba3 Ba 0.38224 0.76385 0.11338 1.00000
  Ba4 Ba 0.61775 0.23616 0.88660 1.00000
  Pd1 Pd 0.99998 0.99997 0.99994 1.00000
  Cl1 Cl 0.49998 0.99997 0.50002 1.00000
Get direct link