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Ba3(CdPd)4

Alexandria ALEX

Alex-ID: agm009797073 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(CdPd)4
Alex-ID
agm009797073
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.29
ų
Cell a
13.6446
Å
Cell b
13.6446
Å
Cell c
5.0531
Å
α angle
83.33
°
β angle
83.33
°
γ angle
19.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(CdPd)4
Ba
3.00 · 27.3%
Cd
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-0.4496
eV/atom
Corrected total energy
-35.1796
eV
Raw total energy
-35.1796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
4.4108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

BaCd3Pd2 BaCd2Pd3 BaCdPd

Computed at

2024-03-31 15:08:02

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: agm009797073).

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 agm009797073
data_agm009797073
_cell_length_a     13.64459
_cell_length_b     13.64459
_cell_length_c     5.05311
_cell_angle_alpha  83.32702
_cell_angle_beta   83.32702
_cell_angle_gamma  19.46435
_cell_volume       311.29427
_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 0.15358 0.15358 0.37070 1.00000
  Ba2 Ba 0.84642 0.84642 0.62930 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.55491 0.55491 0.46654 1.00000
  Cd2 Cd 0.44509 0.44509 0.53346 1.00000
  Cd3 Cd 0.29591 0.29591 0.13849 1.00000
  Cd4 Cd 0.70409 0.70409 0.86151 1.00000
  Pd1 Pd 0.59797 0.59797 0.93947 1.00000
  Pd2 Pd 0.25402 0.25402 0.66582 1.00000
  Pd3 Pd 0.74598 0.74598 0.33418 1.00000
  Pd4 Pd 0.40203 0.40203 0.06053 1.00000
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