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CaBiPd2

Alexandria ALEX

Alex-ID: agm005602040 · Space group: Pmmn (#59)

Basic Information

Formula
CaBiPd2
Alex-ID
agm005602040
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
173.15
ų
Cell a
4.8481
Å
Cell b
5.2143
Å
Cell c
6.8493
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBiPd2
Ca
2.00 · 25.0%
Bi
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.6114
eV/atom
Corrected total energy
-37.4288
eV
Raw total energy
-37.4288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_956_spg59

Decomposition

CaBiPd2

Computed at

2023-07-11 20:18:04.996159

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: agm005602040).

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 agm005602040
data_agm005602040
_cell_length_a     4.84811
_cell_length_b     5.21431
_cell_length_c     6.84926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.14605
_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 0.50000 0.69548 0.50000 1.00000
  Ca2 Ca 0.00000 0.30452 0.00000 1.00000
  Bi1 Bi 0.00000 0.24592 0.50000 1.00000
  Bi2 Bi 0.50000 0.75408 0.00000 1.00000
  Pd1 Pd 0.50000 0.17142 0.27572 1.00000
  Pd2 Pd 0.50000 0.17142 0.72428 1.00000
  Pd3 Pd 0.00000 0.82858 0.77572 1.00000
  Pd4 Pd 0.00000 0.82858 0.22428 1.00000
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