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NaCdH4SO6F

Alexandria ALEX

Alex-ID: agm006349628 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NaCdH4SO6F
Alex-ID
agm006349628
Elements
6
Sites
28
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
320.28
ų
Cell a
7.7361
Å
Cell b
5.9931
Å
Cell c
7.4252
Å
α angle
68.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCdH4SO6F
Na
2.00 · 7.1%
Cd
2.00 · 7.1%
H
8.00 · 28.6%
S
2.00 · 7.1%
O
12.00 · 42.9%
F
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-1.8457
eV/atom
Corrected total energy
-152.6767
eV
Raw total energy
-142.9223
eV

Electronic Structure

Indirect band gap
3.5358
eV
Direct band gap
3.5777
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0034
μB

Additional Information

Prototype ID

ABCDE4F6_0_spg11

Decomposition

Na6Cd(SO4)4 CdH2SO5 H2O CdF2

Computed at

2024-11-09 23:48:00.955443

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: agm006349628).

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 agm006349628
data_agm006349628
_cell_length_a     7.73605
_cell_length_b     5.99309
_cell_length_c     7.42518
_cell_angle_alpha  68.49211
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.28125
_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 0.25000 0.14246 0.77435 1.00000
  Na2 Na 0.75000 0.85754 0.22565 1.00000
  Cd1 Cd 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  H1 H 0.56368 0.93374 0.68694 1.00000
  H2 H 0.93632 0.93374 0.68694 1.00000
  H3 H 0.09625 0.82004 0.61330 1.00000
  H4 H 0.40375 0.82004 0.61330 1.00000
  H5 H 0.59625 0.17996 0.38670 1.00000
  H6 H 0.90375 0.17996 0.38670 1.00000
  H7 H 0.06368 0.06626 0.31306 1.00000
  H8 H 0.43632 0.06626 0.31306 1.00000
  S1 S 0.75000 0.33506 0.68511 1.00000
  S2 S 0.25000 0.66494 0.31489 1.00000
  O1 O 0.59189 0.28702 0.81014 1.00000
  O2 O 0.90811 0.28702 0.81014 1.00000
  O3 O 0.04921 0.85177 0.72572 1.00000
  O4 O 0.45079 0.85177 0.72572 1.00000
  O5 O 0.75000 0.15026 0.58741 1.00000
  O6 O 0.25000 0.42116 0.46048 1.00000
  O7 O 0.75000 0.57884 0.53952 1.00000
  O8 O 0.25000 0.84974 0.41259 1.00000
  O9 O 0.95079 0.14823 0.27428 1.00000
  O10 O 0.54921 0.14823 0.27428 1.00000
  O11 O 0.09189 0.71298 0.18986 1.00000
  O12 O 0.40811 0.71298 0.18986 1.00000
  F1 F 0.25000 0.33664 0.97686 1.00000
  F2 F 0.75000 0.66336 0.02314 1.00000
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