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Cd4In15Bi

Alexandria ALEX

Alex-ID: agm006028958 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Cd4In15Bi
Alex-ID
agm006028958
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
533.94
ų
Cell a
4.7756
Å
Cell b
4.7756
Å
Cell c
23.4116
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4In15Bi
Cd
4.00 · 20.0%
In
15.00 · 75.0%
Bi
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
0.0490
eV/atom
Corrected total energy
-48.1393
eV
Raw total energy
-48.1393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

Cd4In3 CdIn6 Bi

Computed at

2023-08-15 01:45:27.497758

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: agm006028958).

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 agm006028958
data_agm006028958
_cell_length_a     4.77564
_cell_length_b     4.77564
_cell_length_c     23.41158
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       533.94161
_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 0.00000 0.00000 0.20388 1.00000
  Cd2 Cd 0.00000 0.00000 0.39982 1.00000
  Cd3 Cd 0.00000 0.00000 0.60018 1.00000
  Cd4 Cd 0.00000 0.00000 0.79612 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.20472 1.00000
  In3 In 0.50000 0.50000 0.40145 1.00000
  In4 In 0.50000 0.50000 0.59855 1.00000
  In5 In 0.50000 0.50000 0.79528 1.00000
  In6 In 0.50000 0.00000 0.10483 1.00000
  In7 In 0.50000 0.00000 0.30218 1.00000
  In8 In 0.50000 0.00000 0.50000 1.00000
  In9 In 0.50000 0.00000 0.69782 1.00000
  In10 In 0.50000 0.00000 0.89517 1.00000
  In11 In 0.00000 0.50000 0.10483 1.00000
  In12 In 0.00000 0.50000 0.30218 1.00000
  In13 In 0.00000 0.50000 0.50000 1.00000
  In14 In 0.00000 0.50000 0.69782 1.00000
  In15 In 0.00000 0.50000 0.89517 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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