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NaFeCSO7

Alexandria ALEX

Alex-ID: agm005282132 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
NaFeCSO7
Alex-ID
agm005282132
Elements
5
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
305.42
ų
Cell a
6.4805
Å
Cell b
5.1649
Å
Cell c
9.1261
Å
α angle
90.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaFeCSO7
Na
2.00 · 9.1%
Fe
2.00 · 9.1%
C
2.00 · 9.1%
S
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-1.9810
eV/atom
Corrected total energy
-159.2638
eV
Raw total energy
-142.6389
eV

Electronic Structure

Indirect band gap
1.9674
eV
Direct band gap
1.9714
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9996
μB

Additional Information

Prototype ID

ABCDE7_31_spg4

Decomposition

NaFe(SO4)2 NaFe(CO3)2

Computed at

2023-05-08 23:14:11.547196

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: agm005282132).

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 agm005282132
data_agm005282132
_cell_length_a     6.48050
_cell_length_b     5.16488
_cell_length_c     9.12613
_cell_angle_alpha  90.94474
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.41898
_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 0.46593 0.87449 0.87893 1.00000
  Na2 Na 0.96593 0.12551 0.12107 1.00000
  Fe1 Fe 0.75856 0.25527 0.66015 1.00000
  Fe2 Fe 0.25856 0.74473 0.33985 1.00000
  C1 C 0.74640 0.40538 0.91568 1.00000
  C2 C 0.24640 0.59462 0.08432 1.00000
  S1 S 0.25622 0.26552 0.57384 1.00000
  S2 S 0.75622 0.73448 0.42616 1.00000
  O1 O 0.25769 0.51741 0.95500 1.00000
  O2 O 0.76032 0.15461 0.87565 1.00000
  O3 O 0.72379 0.55579 0.80057 1.00000
  O4 O 0.07149 0.22643 0.66578 1.00000
  O5 O 0.43746 0.20273 0.66677 1.00000
  O6 O 0.75194 0.90171 0.55905 1.00000
  O7 O 0.26805 0.54179 0.52818 1.00000
  O8 O 0.76805 0.45821 0.47182 1.00000
  O9 O 0.25194 0.09829 0.44095 1.00000
  O10 O 0.93746 0.79727 0.33323 1.00000
  O11 O 0.57149 0.77357 0.33422 1.00000
  O12 O 0.22379 0.44421 0.19943 1.00000
  O13 O 0.26032 0.84539 0.12435 1.00000
  O14 O 0.75769 0.48259 0.04500 1.00000
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