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Ca2BiPd2

Alexandria ALEX

Alex-ID: agm003397909 · Space group: C2/c (#15)

Basic Information

Formula
Ca2BiPd2
Alex-ID
agm003397909
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
239.22
ų
Cell a
5.7304
Å
Cell b
5.8526
Å
Cell c
8.4477
Å
α angle
102.57
°
β angle
90.00
°
γ angle
119.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2BiPd2
Ca
4.00 · 40.0%
Bi
2.00 · 20.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.7366
eV/atom
Corrected total energy
-43.9077
eV
Raw total energy
-43.9077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
5.3563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

Ca3Bi2Pd CaPd2 CaBiPd

Computed at

2022-02-19 15:48:42.266625

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: agm003397909).

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 agm003397909
data_agm003397909
_cell_length_a     5.73039
_cell_length_b     5.85260
_cell_length_c     8.44766
_cell_angle_alpha  102.57205
_cell_angle_beta   90.00000
_cell_angle_gamma  119.31160
_cell_volume       239.22146
_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 0.49338 0.30186 0.15134 1.00000
  Ca2 Ca 0.19152 0.69814 0.34866 1.00000
  Ca3 Ca 0.50662 0.69814 0.84866 1.00000
  Ca4 Ca 0.80848 0.30186 0.65134 1.00000
  Bi1 Bi 0.81214 0.00000 0.25000 1.00000
  Bi2 Bi 0.18786 0.00000 0.75000 1.00000
  Pd1 Pd 0.73641 0.73206 0.51011 1.00000
  Pd2 Pd 0.00434 0.26794 0.98989 1.00000
  Pd3 Pd 0.26359 0.26794 0.48989 1.00000
  Pd4 Pd 0.99566 0.73206 0.01011 1.00000
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