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BaCuSnPd3

Alexandria ALEX

Alex-ID: agm005044444 · Space group: Cmcm (#63)

Basic Information

Formula
BaCuSnPd3
Alex-ID
agm005044444
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
269.52
ų
Cell a
7.3991
Å
Cell b
6.0401
Å
Cell c
6.7447
Å
α angle
116.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCuSnPd3
Ba
2.00 · 16.7%
Cu
2.00 · 16.7%
Sn
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1672
eV/atom
Formation energy
-0.3518
eV/atom
Corrected total energy
-55.5494
eV
Raw total energy
-55.5494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_372_spg63

Decomposition

Ba5Sn8Pd17 SnPd3 BaPd2 Cu

Computed at

2022-07-05 17:30:27.929151

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: agm005044444).

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 agm005044444
data_agm005044444
_cell_length_a     7.39906
_cell_length_b     6.04014
_cell_length_c     6.74471
_cell_angle_alpha  116.60060
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.52362
_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 0.30239 0.60477 1.00000
  Ba2 Ba 0.25000 0.69761 0.39523 1.00000
  Cu1 Cu 0.25000 0.94562 0.89124 1.00000
  Cu2 Cu 0.75000 0.05438 0.10876 1.00000
  Sn1 Sn 0.25000 0.38435 0.76870 1.00000
  Sn2 Sn 0.75000 0.61565 0.23130 1.00000
  Pd1 Pd 0.25000 0.16098 0.32197 1.00000
  Pd2 Pd 0.00000 0.25786 0.00000 1.00000
  Pd3 Pd 0.50000 0.74214 1.00000 1.00000
  Pd4 Pd 0.50000 0.25786 0.00000 1.00000
  Pd5 Pd 0.00000 0.74214 1.00000 1.00000
  Pd6 Pd 0.75000 0.83902 0.67803 1.00000
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