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Ba5NaCd

Alexandria ALEX

Alex-ID: agm003759263 · Space group: C2/c (#15)

Basic Information

Formula
Ba5NaCd
Alex-ID
agm003759263
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
797.62
ų
Cell a
8.2728
Å
Cell b
8.2728
Å
Cell c
14.0765
Å
α angle
73.40
°
β angle
73.40
°
γ angle
61.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5NaCd
Ba
10.00 · 71.4%
Na
2.00 · 14.3%
Cd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1246
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-23.4422
eV
Raw total energy
-23.4422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
22.1256
Total magnetisation
-0.0363
μB

Additional Information

Prototype ID

ABC5_333_spg15

Decomposition

BaNa Ba2Cd Ba

Computed at

2022-04-19 19:14:35.244816

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: agm003759263).

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 agm003759263
data_agm003759263
_cell_length_a     8.27279
_cell_length_b     8.27279
_cell_length_c     14.07651
_cell_angle_alpha  73.39967
_cell_angle_beta   73.39967
_cell_angle_gamma  61.37756
_cell_volume       797.62110
_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 0.94749 0.60768 0.14048 1.00000
  Ba2 Ba 0.21881 0.52638 0.53563 1.00000
  Ba3 Ba 0.60768 0.94749 0.64048 1.00000
  Ba4 Ba 0.95579 0.04421 0.25000 1.00000
  Ba5 Ba 0.47362 0.78119 0.96437 1.00000
  Ba6 Ba 0.52638 0.21881 0.03563 1.00000
  Ba7 Ba 0.04421 0.95579 0.75000 1.00000
  Ba8 Ba 0.39232 0.05251 0.35952 1.00000
  Ba9 Ba 0.78119 0.47362 0.46437 1.00000
  Ba10 Ba 0.05251 0.39232 0.85952 1.00000
  Na1 Na 0.44820 0.55180 0.25000 1.00000
  Na2 Na 0.55180 0.44820 0.75000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
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