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BaCd9In2

Alexandria ALEX

Alex-ID: agm003540940 · Space group: P6/mmm (#191)

Basic Information

Formula
BaCd9In2
Alex-ID
agm003540940
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
317.28
ų
Cell a
3.7079
Å
Cell b
9.9402
Å
Cell c
9.9402
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCd9In2
Ba
1.00 · 8.3%
Cd
9.00 · 75.0%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
-0.0323
eV/atom
Corrected total energy
-16.1613
eV
Raw total energy
-16.1613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.0224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

CdIn6 BaCd11 BaCdIn3

Computed at

2022-03-18 19:30:56.086962

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: agm003540940).

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 agm003540940
data_agm003540940
_cell_length_a     3.70793
_cell_length_b     9.94016
_cell_length_c     9.94016
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.28419
_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 0.50000 0.81756 0.18244 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.00000 0.50000 0.50000 1.00000
  Cd4 Cd 0.50000 0.81756 0.63511 1.00000
  Cd5 Cd 0.50000 0.18244 0.81756 1.00000
  Cd6 Cd 0.50000 0.63511 0.81756 1.00000
  Cd7 Cd 0.50000 0.18244 0.36489 1.00000
  Cd8 Cd 0.00000 0.50000 0.00000 1.00000
  Cd9 Cd 0.50000 0.36489 0.18244 1.00000
  In1 In 0.00000 0.66667 0.33333 1.00000
  In2 In 0.00000 0.33333 0.66667 1.00000
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