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Ba3(Cd2Ga)2

Alexandria ALEX

Alex-ID: agm005602239 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(Cd2Ga)2
Alex-ID
agm005602239
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.73
ų
Cell a
5.0464
Å
Cell b
6.6983
Å
Cell c
10.1027
Å
α angle
67.88
°
β angle
75.54
°
γ angle
67.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(Cd2Ga)2
Ba
3.00 · 33.3%
Cd
4.00 · 44.4%
Ga
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.3316
eV/atom
Corrected total energy
-18.5054
eV
Raw total energy
-18.5054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
7.4452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

BaCd2 BaGa2

Computed at

2023-06-27 00:42:21.192254

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: agm005602239).

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 agm005602239
data_agm005602239
_cell_length_a     5.04636
_cell_length_b     6.69832
_cell_length_c     10.10271
_cell_angle_alpha  67.88013
_cell_angle_beta   75.53711
_cell_angle_gamma  67.87126
_cell_volume       290.72951
_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 0.33650 0.66521 0.66179 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.66350 0.33479 0.33821 1.00000
  Cd1 Cd 0.28552 0.37099 0.05797 1.00000
  Cd2 Cd 0.71448 0.62901 0.94203 1.00000
  Cd3 Cd 0.06101 0.26396 0.61403 1.00000
  Cd4 Cd 0.93899 0.73604 0.38597 1.00000
  Ga1 Ga 0.39149 0.94156 0.27545 1.00000
  Ga2 Ga 0.60851 0.05844 0.72455 1.00000
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