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Cd11Fe3Bi

Alexandria ALEX

Alex-ID: agm008291365 · Space group: Ama2 (#40)

Alexandria Database API

Basic Information

Formula
Cd11Fe3Bi
Alex-ID
agm008291365
Elements
3
Sites
30
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
614.51
ų
Cell a
5.9333
Å
Cell b
5.9333
Å
Cell c
18.0429
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd11Fe3Bi
Cd
22.00 · 73.3%
Fe
6.00 · 20.0%
Bi
2.00 · 6.7%

Energy & Stability

Energy above hull
0.2279
eV/atom
Formation energy
0.2279
eV/atom
Corrected total energy
-72.0181
eV
Raw total energy
-72.0181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
13.3202
Total magnetisation
13.4727
μB

Additional Information

Prototype ID

AB3C11_8_spg40

Decomposition

Cd Fe Bi

Computed at

2024-05-29 04:12:07.414717

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: agm008291365).

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 agm008291365
data_agm008291365
_cell_length_a     5.93328
_cell_length_b     5.93328
_cell_length_c     18.04286
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.65766
_cell_volume       614.50570
_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
  Cd1 Cd 0.11378 0.15577 0.16484 1.00000
  Cd2 Cd 0.84423 0.88622 0.83516 1.00000
  Cd3 Cd 0.11378 0.15577 0.33516 1.00000
  Cd4 Cd 0.84423 0.88622 0.66484 1.00000
  Cd5 Cd 0.49634 0.50366 0.00000 1.00000
  Cd6 Cd 0.49634 0.50366 0.50000 1.00000
  Cd7 Cd 0.30809 0.74432 0.12219 1.00000
  Cd8 Cd 0.25568 0.69191 0.87781 1.00000
  Cd9 Cd 0.30809 0.74432 0.37781 1.00000
  Cd10 Cd 0.25568 0.69191 0.62219 1.00000
  Cd11 Cd 0.74508 0.37832 0.86976 1.00000
  Cd12 Cd 0.62168 0.25492 0.13024 1.00000
  Cd13 Cd 0.74508 0.37832 0.63024 1.00000
  Cd14 Cd 0.62168 0.25492 0.36976 1.00000
  Cd15 Cd 0.03542 0.96458 0.00000 1.00000
  Cd16 Cd 0.03542 0.96458 0.50000 1.00000
  Cd17 Cd 0.98496 0.44569 0.01856 1.00000
  Cd18 Cd 0.55431 0.01504 0.98144 1.00000
  Cd19 Cd 0.98496 0.44569 0.48144 1.00000
  Cd20 Cd 0.55431 0.01504 0.51856 1.00000
  Cd21 Cd 0.04214 0.36753 0.75000 1.00000
  Cd22 Cd 0.63247 0.95786 0.25000 1.00000
  Fe1 Fe 0.76567 0.74282 0.12208 1.00000
  Fe2 Fe 0.25718 0.23433 0.87792 1.00000
  Fe3 Fe 0.76567 0.74282 0.37792 1.00000
  Fe4 Fe 0.25718 0.23433 0.62208 1.00000
  Fe5 Fe 0.47634 0.49122 0.25000 1.00000
  Fe6 Fe 0.50878 0.52366 0.75000 1.00000
  Bi1 Bi 0.96860 0.59317 0.25000 1.00000
  Bi2 Bi 0.40683 0.03140 0.75000 1.00000
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