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NaCdCl2F

Alexandria ALEX

Alex-ID: agm005014686 · Space group: Cmcm (#63)

Basic Information

Formula
NaCdCl2F
Alex-ID
agm005014686
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
213.01
ų
Cell a
3.8244
Å
Cell b
6.5979
Å
Cell c
8.8204
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCdCl2F
Na
2.00 · 20.0%
Cd
2.00 · 20.0%
Cl
4.00 · 40.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-2.0297
eV/atom
Corrected total energy
-32.6386
eV
Raw total energy
-32.6386
eV

Electronic Structure

Indirect band gap
3.2127
eV
Direct band gap
3.4998
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1597_spg63

Decomposition

CdCl2 NaF

Computed at

2022-07-04 06:15:32.506918

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: agm005014686).

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 agm005014686
data_agm005014686
_cell_length_a     3.82444
_cell_length_b     6.59787
_cell_length_c     8.82042
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.84739
_cell_volume       213.01429
_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 0.31574 0.63148 0.75000 1.00000
  Na2 Na 0.68426 0.36852 0.25000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.63633 0.27267 0.55677 1.00000
  Cl2 Cl 0.36367 0.72733 0.44323 1.00000
  Cl3 Cl 0.36367 0.72733 0.05677 1.00000
  Cl4 Cl 0.63633 0.27267 0.94323 1.00000
  F1 F 0.92437 0.84874 0.75000 1.00000
  F2 F 0.07563 0.15126 0.25000 1.00000
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