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Ac4Cd5Bi7

Alexandria ALEX

Alex-ID: agm005580464 · Space group: I-42m (#121)

Basic Information

Formula
Ac4Cd5Bi7
Alex-ID
agm005580464
Elements
3
Sites
16
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
506.10
ų
Cell a
6.9588
Å
Cell b
6.9588
Å
Cell c
11.5515
Å
α angle
107.53
°
β angle
107.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Cd5Bi7
Ac
4.00 · 25.0%
Cd
5.00 · 31.3%
Bi
7.00 · 43.8%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.4582
eV/atom
Corrected total energy
-55.5500
eV
Raw total energy
-55.5500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5C7_13_spg121

Decomposition

AcCd11 Ac2CdBi4 AcBi

Computed at

2023-06-08 13:42:35.395500

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: agm005580464).

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 agm005580464
data_agm005580464
_cell_length_a     6.95883
_cell_length_b     6.95883
_cell_length_c     11.55155
_cell_angle_alpha  107.53015
_cell_angle_beta   107.53015
_cell_angle_gamma  90.00000
_cell_volume       506.09770
_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
  Ac1 Ac 0.13561 0.13561 0.76185 1.00000
  Ac2 Ac 0.62624 0.62624 0.76185 1.00000
  Ac3 Ac 0.86439 0.37376 0.23815 1.00000
  Ac4 Ac 0.37376 0.86439 0.23815 1.00000
  Cd1 Cd 0.74811 0.74811 0.49621 1.00000
  Cd2 Cd 0.25189 0.25189 0.50379 1.00000
  Cd3 Cd 0.25000 0.75000 0.50000 1.00000
  Cd4 Cd 0.75000 0.25000 0.50000 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.90820 0.90820 0.30171 1.00000
  Bi2 Bi 0.39352 0.39352 0.30171 1.00000
  Bi3 Bi 0.09180 0.60648 0.69829 1.00000
  Bi4 Bi 0.60648 0.09180 0.69829 1.00000
  Bi5 Bi 0.50000 0.50000 0.00000 1.00000
  Bi6 Bi 0.50000 0.00000 0.00000 1.00000
  Bi7 Bi 0.00000 0.50000 0.00000 1.00000
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