Navigation

HEAS Data Platform · Materials Science Database

Cr2BiPd9

Alexandria ALEX

Alex-ID: agm005887948 · Space group: P4/mmm (#123)

Basic Information

Formula
Cr2BiPd9
Alex-ID
agm005887948
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
190.50
ų
Cell a
3.9925
Å
Cell b
3.9925
Å
Cell c
11.9510
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2BiPd9
Cr
2.00 · 16.7%
Bi
1.00 · 8.3%
Pd
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.1280
eV/atom
Corrected total energy
-71.3986
eV
Raw total energy
-71.3986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2182
Total magnetisation
6.3503
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

BiPd5 Cr3Pd5 CrPd3

Computed at

2023-07-24 06:57:39.209818

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: agm005887948).

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 agm005887948
data_agm005887948
_cell_length_a     3.99254
_cell_length_b     3.99254
_cell_length_c     11.95098
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.50292
_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 0.00000 0.00000 0.34413 1.00000
  Cr2 Cr 0.00000 0.00000 0.65587 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.33875 1.00000
  Pd3 Pd 0.50000 0.50000 0.66125 1.00000
  Pd4 Pd 0.50000 0.00000 0.17968 1.00000
  Pd5 Pd 0.50000 0.00000 0.50000 1.00000
  Pd6 Pd 0.50000 0.00000 0.82032 1.00000
  Pd7 Pd 0.00000 0.50000 0.17968 1.00000
  Pd8 Pd 0.00000 0.50000 0.50000 1.00000
  Pd9 Pd 0.00000 0.50000 0.82032 1.00000
Get direct link