Navigation

HEAS Data Platform · Materials Science Database

NaCdSF

Alexandria ALEX

Alex-ID: agm005191340 · Space group: R-3m (#166)

Basic Information

Formula
NaCdSF
Alex-ID
agm005191340
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
163.84
ų
Cell a
4.3281
Å
Cell b
4.3281
Å
Cell c
10.4041
Å
α angle
77.99
°
β angle
77.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCdSF
Na
2.00 · 25.0%
Cd
2.00 · 25.0%
S
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1420
eV/atom
Formation energy
-1.8189
eV/atom
Corrected total energy
-30.1327
eV
Raw total energy
-28.8058
eV

Electronic Structure

Indirect band gap
1.8593
eV
Direct band gap
1.8593
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1545_spg166

Decomposition

CdS NaF

Computed at

2022-07-10 11:45:57.970291

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: agm005191340).

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 agm005191340
data_agm005191340
_cell_length_a     4.32807
_cell_length_b     4.32807
_cell_length_c     10.40412
_cell_angle_alpha  77.99495
_cell_angle_beta   77.99495
_cell_angle_gamma  60.00000
_cell_volume       163.84110
_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 0.62969 0.62969 0.11094 1.00000
  Na2 Na 0.37031 0.37031 0.88906 1.00000
  Cd1 Cd 0.78792 0.78792 0.63623 1.00000
  Cd2 Cd 0.21208 0.21208 0.36377 1.00000
  S1 S 0.11646 0.11646 0.65063 1.00000
  S2 S 0.88354 0.88354 0.34937 1.00000
  F1 F 0.70367 0.70367 0.88898 1.00000
  F2 F 0.29633 0.29633 0.11102 1.00000
Get direct link