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NaCoH4SO6F

Alexandria ALEX

Alex-ID: agm005233291 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NaCoH4SO6F
Alex-ID
agm005233291
Elements
6
Sites
28
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
284.47
ų
Cell a
7.3795
Å
Cell b
5.8096
Å
Cell c
7.2204
Å
α angle
66.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCoH4SO6F
Na
2.00 · 7.1%
Co
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
0.0026
eV/atom
Formation energy
-1.8310
eV/atom
Corrected total energy
-164.6665
eV
Raw total energy
-151.1641
eV

Electronic Structure

Indirect band gap
2.9856
eV
Direct band gap
2.9862
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0028
μB

Additional Information

Prototype ID

ABCDE4F6_0_spg11

Decomposition

NaCoF3 CoH2SO5 Na6Co(SO4)4 H2O

Computed at

2023-05-11 07:38:18.345539

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: agm005233291).

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 agm005233291
data_agm005233291
_cell_length_a     7.37953
_cell_length_b     5.80956
_cell_length_c     7.22035
_cell_angle_alpha  66.77890
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.47320
_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 0.87565 0.69678 1.00000
  Na2 Na 0.75000 0.12435 0.30322 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  H1 H 0.59158 0.79953 0.12330 1.00000
  H2 H 0.09158 0.20047 0.87670 1.00000
  H3 H 0.40842 0.20047 0.87670 1.00000
  H4 H 0.90842 0.79953 0.12330 1.00000
  H5 H 0.07102 0.92586 0.19491 1.00000
  H6 H 0.57102 0.07414 0.80509 1.00000
  H7 H 0.92898 0.07414 0.80509 1.00000
  H8 H 0.42898 0.92586 0.19491 1.00000
  S1 S 0.25000 0.34539 0.19493 1.00000
  S2 S 0.75000 0.65461 0.80507 1.00000
  O1 O 0.08470 0.29198 0.32604 1.00000
  O2 O 0.58470 0.70802 0.67396 1.00000
  O3 O 0.91530 0.70802 0.67396 1.00000
  O4 O 0.41530 0.29198 0.32604 1.00000
  O5 O 0.25000 0.15704 0.09556 1.00000
  O6 O 0.75000 0.84296 0.90444 1.00000
  O7 O 0.25000 0.60119 0.04123 1.00000
  O8 O 0.75000 0.39881 0.95877 1.00000
  O9 O 0.54388 0.83067 0.23914 1.00000
  O10 O 0.04388 0.16933 0.76086 1.00000
  O11 O 0.45612 0.16933 0.76086 1.00000
  O12 O 0.95612 0.83067 0.23914 1.00000
  F1 F 0.25000 0.63025 0.52082 1.00000
  F2 F 0.75000 0.36975 0.47918 1.00000
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