Navigation

HEAS Data Platform · Materials Science Database

CaBi2Pd3

Alexandria ALEX

Alex-ID: agm005704833 · Space group: Fmmm (#69)

Basic Information

Formula
CaBi2Pd3
Alex-ID
agm005704833
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
274.37
ų
Cell a
5.1253
Å
Cell b
5.1255
Å
Cell c
11.0376
Å
α angle
102.70
°
β angle
102.70
°
γ angle
93.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBi2Pd3
Ca
2.00 · 16.7%
Bi
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2003
eV/atom
Formation energy
-0.3260
eV/atom
Corrected total energy
-54.5970
eV
Raw total energy
-54.5970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
4.7164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1491_spg69

Decomposition

CaBiPd2 BiPd

Computed at

2023-08-07 08:03:01.908506

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: agm005704833).

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 agm005704833
data_agm005704833
_cell_length_a     5.12532
_cell_length_b     5.12549
_cell_length_c     11.03763
_cell_angle_alpha  102.70196
_cell_angle_beta   102.70159
_cell_angle_gamma  93.03272
_cell_volume       274.37198
_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
  Ca1 Ca 0.64823 0.64823 0.29647 1.00000
  Ca2 Ca 0.35177 0.35177 0.70353 1.00000
  Bi1 Bi 0.25000 0.75000 0.50000 1.00000
  Bi2 Bi 0.72408 0.72408 1.00000 1.00000
  Bi3 Bi 0.75000 0.25000 0.50000 1.00000
  Bi4 Bi 0.27592 0.27592 0.00000 1.00000
  Pd1 Pd 0.26415 0.87554 0.13969 1.00000
  Pd2 Pd 0.12446 0.73585 0.86031 1.00000
  Pd3 Pd 0.73585 0.12446 0.86031 1.00000
  Pd4 Pd 0.87554 0.26415 0.13969 1.00000
  Pd5 Pd 0.18748 0.18748 0.37496 1.00000
  Pd6 Pd 0.81252 0.81252 0.62504 1.00000
Get direct link