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BaCd3

Alexandria ALEX

Alex-ID: agm005496283 · Space group: I4/mmm (#139)

Basic Information

Formula
BaCd3
Alex-ID
agm005496283
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
260.10
ų
Cell a
11.3327
Å
Cell b
11.3327
Å
Cell c
11.3327
Å
α angle
154.98
°
β angle
154.98
°
γ angle
35.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCd3
Ba
2.00 · 25.0%
Cd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1184
eV/atom
Formation energy
-0.1726
eV/atom
Corrected total energy
-10.7680
eV
Raw total energy
-10.7680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
5.5499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Ba3Cd11 BaCd2

Computed at

2023-03-18 18:06:10.367931

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: agm005496283).

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 agm005496283
data_agm005496283
_cell_length_a     11.33269
_cell_length_b     11.33269
_cell_length_c     11.33269
_cell_angle_alpha  154.97634
_cell_angle_beta   154.97634
_cell_angle_gamma  35.68205
_cell_volume       260.09813
_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 0.62947 0.62947 0.00000 1.00000
  Ba2 Ba 0.37053 0.37053 0.00000 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
  Cd3 Cd 0.75000 0.25000 0.50000 1.00000
  Cd4 Cd 0.25000 0.75000 0.50000 1.00000
  Cd5 Cd 0.91488 0.91488 0.00000 1.00000
  Cd6 Cd 0.08512 0.08512 0.00000 1.00000
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