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Ba(NaCd2)2

Alexandria ALEX

Alex-ID: agm005936232 · Space group: Immm (#71)

Basic Information

Formula
Ba(NaCd2)2
Alex-ID
agm005936232
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
214.56
ų
Cell a
5.1213
Å
Cell b
3.8687
Å
Cell c
11.2950
Å
α angle
99.86
°
β angle
103.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(NaCd2)2
Ba
1.00 · 14.3%
Na
2.00 · 28.6%
Cd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.1495
eV/atom
Corrected total energy
-9.3016
eV
Raw total energy
-9.3016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
3.6148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2516_spg71

Decomposition

Ba(NaCd2)2

Computed at

2023-10-13 20:32:43

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: agm005936232).

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 agm005936232
data_agm005936232
_cell_length_a     5.12127
_cell_length_b     3.86874
_cell_length_c     11.29503
_cell_angle_alpha  99.86101
_cell_angle_beta   103.10313
_cell_angle_gamma  90.00000
_cell_volume       214.56450
_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 0.50000 0.00000 0.00000 1.00000
  Na1 Na 0.79872 0.79872 0.59744 1.00000
  Na2 Na 0.20128 0.20128 0.40256 1.00000
  Cd1 Cd 0.64808 0.64808 0.29616 1.00000
  Cd2 Cd 0.35192 0.35192 0.70384 1.00000
  Cd3 Cd 0.07690 0.57690 0.15379 1.00000
  Cd4 Cd 0.92310 0.42310 0.84621 1.00000
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