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BaCdPd

Alexandria ALEX

Alex-ID: agm017477770 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
BaCdPd
Alex-ID
agm017477770
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.09
ų
Cell a
6.9773
Å
Cell b
6.9773
Å
Cell c
5.9778
Å
α angle
79.29
°
β angle
79.29
°
γ angle
38.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCdPd
Ba
2.00 · 33.3%
Cd
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.4850
eV/atom
Corrected total energy
-18.9881
eV
Raw total energy
-18.9881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0573
eV
DOS at Fermi level
2.7661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

BaCdPd

Computed at

2024-09-25 00:53:25.965436

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: agm017477770).

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 agm017477770
data_agm017477770
_cell_length_a     6.97730
_cell_length_b     6.97730
_cell_length_c     5.97779
_cell_angle_alpha  79.28740
_cell_angle_beta   79.28740
_cell_angle_gamma  38.88279
_cell_volume       179.09416
_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 0.62018 0.62018 0.19491 1.00000
  Ba2 Ba 0.37982 0.37982 0.80509 1.00000
  Cd1 Cd 0.90090 0.90090 0.28762 1.00000
  Cd2 Cd 0.09910 0.09910 0.71238 1.00000
  Pd1 Pd 0.28105 0.28105 0.36061 1.00000
  Pd2 Pd 0.71895 0.71895 0.63939 1.00000
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