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Ba2Cd6In

Alexandria ALEX

Alex-ID: agm005665158 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba2Cd6In
Alex-ID
agm005665158
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
262.56
ų
Cell a
6.7904
Å
Cell b
6.6816
Å
Cell c
6.6821
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cd6In
Ba
2.00 · 22.2%
Cd
6.00 · 66.7%
In
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.2795
eV/atom
Corrected total energy
-14.6723
eV
Raw total energy
-14.6723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

BaCd3In Ba3Cd11 Ba2CdIn3

Computed at

2023-07-06 15:56:26.397440

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: agm005665158).

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 agm005665158
data_agm005665158
_cell_length_a     6.79039
_cell_length_b     6.68157
_cell_length_c     6.68210
_cell_angle_alpha  119.99738
_cell_angle_beta   89.99548
_cell_angle_gamma  90.00000
_cell_volume       262.56031
_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 0.84959 0.66663 0.33325 1.00000
  Ba2 Ba 0.15041 0.33337 0.66675 1.00000
  Cd1 Cd 0.34141 0.35476 0.17742 1.00000
  Cd2 Cd 0.34136 0.82249 0.64497 1.00000
  Cd3 Cd 0.34141 0.82266 0.17742 1.00000
  Cd4 Cd 0.65859 0.64524 0.82258 1.00000
  Cd5 Cd 0.65864 0.17751 0.35503 1.00000
  Cd6 Cd 0.65859 0.17734 0.82258 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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