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Cr2BiPd6

Alexandria ALEX

Alex-ID: agm097080930 · Space group: Pm (#6)

Basic Information

Formula
Cr2BiPd6
Alex-ID
agm097080930
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
154.86
ų
Cell a
6.5734
Å
Cell b
3.7959
Å
Cell c
6.2382
Å
α angle
90.00
°
β angle
84.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2BiPd6
Cr
2.00 · 22.2%
Bi
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1419
eV/atom
Formation energy
-0.0093
eV/atom
Corrected total energy
-54.3683
eV
Raw total energy
-54.3683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
9.0046
Total magnetisation
7.1575
μB

Additional Information

Prototype ID

AB2C6_946_spg71

Decomposition

BiPd3 Cr3Pd5 Cr

Computed at

2025-04-06 20:27:33

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: agm097080930).

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 agm097080930
data_agm097080930
_cell_length_a     6.57337
_cell_length_b     3.79589
_cell_length_c     6.23824
_cell_angle_alpha  90.00000
_cell_angle_beta   84.22030
_cell_angle_gamma  90.00000
_cell_volume       154.86422
_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
  Cr1 Cr 0.99275 0.00000 0.01312 1.00000
  Cr2 Cr 0.18181 0.00000 0.40079 1.00000
  Bi1 Bi 0.67189 0.50000 0.82901 1.00000
  Pd1 Pd 0.26728 0.50000 0.09479 1.00000
  Pd2 Pd 0.46548 0.50000 0.45874 1.00000
  Pd3 Pd 0.36552 0.00000 0.77204 1.00000
  Pd4 Pd 0.59774 0.00000 0.16240 1.00000
  Pd5 Pd 0.07549 0.50000 0.70103 1.00000
  Pd6 Pd 0.88206 0.50000 0.31807 1.00000
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