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BaCd5AgPd2

Alexandria ALEX

Alex-ID: agm005170367 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaCd5AgPd2
Alex-ID
agm005170367
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
225.85
ų
Cell a
5.3053
Å
Cell b
5.3053
Å
Cell c
8.0243
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCd5AgPd2
Ba
1.00 · 11.1%
Cd
5.00 · 55.6%
Ag
1.00 · 11.1%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1647
eV/atom
Formation energy
-0.1827
eV/atom
Corrected total energy
-21.4214
eV
Raw total energy
-21.4214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

Ba(Cd2Pd)2 CdAg3 BaCd9Ag2 CdPd

Computed at

2023-01-17 17:56:21.885205

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: agm005170367).

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 agm005170367
data_agm005170367
_cell_length_a     5.30529
_cell_length_b     5.30529
_cell_length_c     8.02431
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.85258
_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 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.50000 0.18791 1.00000
  Cd2 Cd 0.50000 0.00000 0.18791 1.00000
  Cd3 Cd 0.00000 0.50000 0.81209 1.00000
  Cd4 Cd 0.50000 0.00000 0.81209 1.00000
  Cd5 Cd 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.17235 1.00000
  Pd2 Pd 0.50000 0.50000 0.82765 1.00000
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