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Ba(Cd3In2)2

Alexandria ALEX

Alex-ID: agm003661622 · Space group: I-42m (#121)

Basic Information

Formula
Ba(Cd3In2)2
Alex-ID
agm003661622
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
320.49
ų
Cell a
7.7756
Å
Cell b
7.7756
Å
Cell c
7.7756
Å
α angle
86.19
°
β angle
122.22
°
γ angle
122.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Cd3In2)2
Ba
1.00 · 9.1%
Cd
6.00 · 54.5%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
-0.0026
eV/atom
Corrected total energy
-18.5718
eV
Raw total energy
-18.5718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
5.6910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

CdIn6 BaCd11 BaCdIn3

Computed at

2022-04-08 10:48:57.820056

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: agm003661622).

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 agm003661622
data_agm003661622
_cell_length_a     7.77565
_cell_length_b     7.77565
_cell_length_c     7.77565
_cell_angle_alpha  86.19157
_cell_angle_beta   122.22262
_cell_angle_gamma  122.22262
_cell_volume       320.48663
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.75102 0.42595 1.00000
  Cd2 Cd 0.00000 0.42595 0.75102 1.00000
  Cd3 Cd 0.67493 0.24898 0.24898 1.00000
  Cd4 Cd 0.50000 0.00000 0.50000 1.00000
  Cd5 Cd 0.32507 0.57405 0.57405 1.00000
  Cd6 Cd 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.09789 0.52797 1.00000
  In2 In 0.56992 0.47203 0.47203 1.00000
  In3 In 0.00000 0.52797 0.09789 1.00000
  In4 In 0.43008 0.90211 0.90211 1.00000
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