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NaCd2Cl5

Alexandria ALEX

Alex-ID: agm003473178 · Space group: Cmcm (#63)

Basic Information

Formula
NaCd2Cl5
Alex-ID
agm003473178
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
456.74
ų
Cell a
5.2837
Å
Cell b
7.0935
Å
Cell c
13.1309
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCd2Cl5
Na
2.00 · 12.5%
Cd
4.00 · 25.0%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-1.6011
eV/atom
Corrected total energy
-44.4881
eV
Raw total energy
-44.4881
eV

Electronic Structure

Indirect band gap
2.6515
eV
Direct band gap
2.7188
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_580_spg63

Decomposition

Na2CdCl4 CdCl2

Computed at

2022-02-21 05:47:12.802916

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: agm003473178).

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 agm003473178
data_agm003473178
_cell_length_a     5.28368
_cell_length_b     7.09352
_cell_length_c     13.13092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.86555
_cell_volume       456.74023
_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
  Na1 Na 0.78529 0.57057 0.75000 1.00000
  Na2 Na 0.21471 0.42943 0.25000 1.00000
  Cd1 Cd 0.86415 0.72830 0.44148 1.00000
  Cd2 Cd 0.86415 0.72830 0.05852 1.00000
  Cd3 Cd 0.13585 0.27170 0.55852 1.00000
  Cd4 Cd 0.13585 0.27170 0.94148 1.00000
  Cl1 Cl 0.94955 0.89910 0.88031 1.00000
  Cl2 Cl 0.94955 0.89910 0.61969 1.00000
  Cl3 Cl 0.31731 0.63463 0.44697 1.00000
  Cl4 Cl 0.31731 0.63463 0.05303 1.00000
  Cl5 Cl 0.78631 0.57262 0.25000 1.00000
  Cl6 Cl 0.21369 0.42738 0.75000 1.00000
  Cl7 Cl 0.68269 0.36537 0.55303 1.00000
  Cl8 Cl 0.68269 0.36537 0.94697 1.00000
  Cl9 Cl 0.05045 0.10090 0.11969 1.00000
  Cl10 Cl 0.05045 0.10090 0.38031 1.00000
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