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Ba5(CdPd)3

Alexandria ALEX

Alex-ID: agm005679996 · Space group: P-62m (#189)

Basic Information

Formula
Ba5(CdPd)3
Alex-ID
agm005679996
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
447.87
ų
Cell a
5.3266
Å
Cell b
9.8534
Å
Cell c
9.8534
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(CdPd)3
Ba
5.00 · 45.5%
Cd
3.00 · 27.3%
Pd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1415
eV/atom
Formation energy
-0.3107
eV/atom
Corrected total energy
-31.3807
eV
Raw total energy
-31.3807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8853
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B3C5_1_spg189

Decomposition

BaCd Ba2Pd BaCdPd

Computed at

2023-06-23 01:00:46.875317

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: agm005679996).

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 agm005679996
data_agm005679996
_cell_length_a     5.32664
_cell_length_b     9.85337
_cell_length_c     9.85337
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00002
_cell_angle_gamma  89.99999
_cell_volume       447.87192
_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 0.50000 0.33333 0.66667 1.00000
  Ba2 Ba 0.50000 0.66667 0.33333 1.00000
  Ba3 Ba 0.50000 0.24915 0.24915 1.00000
  Ba4 Ba 0.50000 0.00000 0.75085 1.00000
  Ba5 Ba 0.50000 0.75085 0.00000 1.00000
  Cd1 Cd 0.00000 0.62215 0.62215 1.00000
  Cd2 Cd 0.00000 0.37785 1.00000 1.00000
  Cd3 Cd 1.00000 1.00000 0.37785 1.00000
  Pd1 Pd 0.50000 0.62506 0.62506 1.00000
  Pd2 Pd 0.50000 0.00000 0.37494 1.00000
  Pd3 Pd 0.50000 0.37494 0.00000 1.00000
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