Navigation

HEAS Data Platform · Materials Science Database

BaCd2AgPd

Alexandria ALEX

Alex-ID: agm005003545 · Space group: Imm2 (#44)

Basic Information

Formula
BaCd2AgPd
Alex-ID
agm005003545
Elements
4
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
130.16
ų
Cell a
4.7514
Å
Cell b
4.4201
Å
Cell c
6.9956
Å
α angle
108.42
°
β angle
109.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCd2AgPd
Ba
1.00 · 20.0%
Cd
2.00 · 40.0%
Ag
1.00 · 20.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.3141
eV/atom
Corrected total energy
-13.3846
eV
Raw total energy
-13.3846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Ba(Cd2Pd)2 BaAg2

Computed at

2022-07-05 00:14:43.700808

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: agm005003545).

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 agm005003545
data_agm005003545
_cell_length_a     4.75138
_cell_length_b     4.42008
_cell_length_c     6.99560
_cell_angle_alpha  108.41628
_cell_angle_beta   109.85237
_cell_angle_gamma  90.00000
_cell_volume       130.15889
_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 0.42783 0.42783 0.85566 1.00000
  Cd1 Cd 0.69481 0.19481 0.38963 1.00000
  Cd2 Cd 0.05364 0.05364 0.10729 1.00000
  Ag1 Ag 0.20235 0.70235 0.40469 1.00000
  Pd1 Pd 0.83351 0.83351 0.66701 1.00000
Get direct link