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Ba8Ca6Cd

Alexandria ALEX

Alex-ID: agm072913762 · Space group: R-3 (#148)

Basic Information

Formula
Ba8Ca6Cd
Alex-ID
agm072913762
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
806.29
ų
Cell a
9.6375
Å
Cell b
9.6375
Å
Cell c
9.6375
Å
α angle
73.87
°
β angle
73.87
°
γ angle
73.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Ca6Cd
Ba
8.00 · 53.3%
Ca
6.00 · 40.0%
Cd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
0.0561
eV/atom
Corrected total energy
-27.4771
eV
Raw total energy
-27.4771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Ca2Cd Ba Ca

Computed at

2024-10-05 11:56:25.254323

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: agm072913762).

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 agm072913762
data_agm072913762
_cell_length_a     9.63751
_cell_length_b     9.63751
_cell_length_c     9.63751
_cell_angle_alpha  73.86915
_cell_angle_beta   73.86915
_cell_angle_gamma  73.86915
_cell_volume       806.28953
_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 0.74814 0.74814 0.74814 1.00000
  Ba2 Ba 0.25186 0.25186 0.25186 1.00000
  Ba3 Ba 0.13795 0.65390 0.95352 1.00000
  Ba4 Ba 0.65390 0.95352 0.13795 1.00000
  Ba5 Ba 0.95352 0.13795 0.65390 1.00000
  Ba6 Ba 0.86205 0.34610 0.04648 1.00000
  Ba7 Ba 0.34610 0.04648 0.86205 1.00000
  Ba8 Ba 0.04648 0.86205 0.34610 1.00000
  Ca1 Ca 0.80432 0.53913 0.39975 1.00000
  Ca2 Ca 0.53913 0.39975 0.80432 1.00000
  Ca3 Ca 0.39975 0.80432 0.53913 1.00000
  Ca4 Ca 0.19568 0.46087 0.60025 1.00000
  Ca5 Ca 0.46087 0.60025 0.19568 1.00000
  Ca6 Ca 0.60025 0.19568 0.46087 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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