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Ca(BiPd3)2

Alexandria ALEX

Alex-ID: agm005658217 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca(BiPd3)2
Alex-ID
agm005658217
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
172.40
ų
Cell a
4.7281
Å
Cell b
4.7261
Å
Cell c
8.9101
Å
α angle
90.04
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(BiPd3)2
Ca
1.00 · 11.1%
Bi
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.3541
eV/atom
Corrected total energy
-44.1075
eV
Raw total energy
-44.1075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
6.1115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_925_spg164

Decomposition

CaPd2 Bi2Pd5 CaBiPd2

Computed at

2023-07-06 13:56:56.023189

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: agm005658217).

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 agm005658217
data_agm005658217
_cell_length_a     4.72814
_cell_length_b     4.72609
_cell_length_c     8.91015
_cell_angle_alpha  90.04073
_cell_angle_beta   89.99994
_cell_angle_gamma  120.01440
_cell_volume       172.40270
_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 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.33359 0.66718 0.73101 1.00000
  Bi2 Bi 0.66641 0.33282 0.26899 1.00000
  Pd1 Pd 0.66676 0.33352 0.96649 1.00000
  Pd2 Pd 0.33324 0.66648 0.03351 1.00000
  Pd3 Pd 0.99979 0.99958 0.15964 1.00000
  Pd4 Pd 0.33308 0.66615 0.34339 1.00000
  Pd5 Pd 0.00021 0.00042 0.84036 1.00000
  Pd6 Pd 0.66692 0.33385 0.65661 1.00000
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