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BaCdSbPd3

Alexandria ALEX

Alex-ID: agm005044397 · Space group: Cmcm (#63)

Basic Information

Formula
BaCdSbPd3
Alex-ID
agm005044397
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
300.06
ų
Cell a
6.6803
Å
Cell b
7.0075
Å
Cell c
7.3049
Å
α angle
118.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCdSbPd3
Ba
2.00 · 16.7%
Cd
2.00 · 16.7%
Sb
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1999
eV/atom
Formation energy
-0.4374
eV/atom
Corrected total energy
-50.3436
eV
Raw total energy
-50.3436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

BaSbPd2 CdPd

Computed at

2022-07-09 15:07:05.739758

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: agm005044397).

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 agm005044397
data_agm005044397
_cell_length_a     6.68026
_cell_length_b     7.00752
_cell_length_c     7.30492
_cell_angle_alpha  118.66217
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.05561
_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 0.75000 0.29402 0.58804 1.00000
  Ba2 Ba 0.25000 0.70598 0.41196 1.00000
  Cd1 Cd 0.25000 0.96869 0.93739 1.00000
  Cd2 Cd 0.75000 0.03131 0.06261 1.00000
  Sb1 Sb 0.25000 0.38214 0.76427 1.00000
  Sb2 Sb 0.75000 0.61786 0.23573 1.00000
  Pd1 Pd 0.25000 0.18029 0.36058 1.00000
  Pd2 Pd 0.00000 0.29575 1.00000 1.00000
  Pd3 Pd 0.50000 0.70425 0.00000 1.00000
  Pd4 Pd 0.50000 0.29575 1.00000 1.00000
  Pd5 Pd 0.00000 0.70425 0.00000 1.00000
  Pd6 Pd 0.75000 0.81971 0.63942 1.00000
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