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Na2FeCSeO7

Alexandria ALEX

Alex-ID: agm010896280 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Na2FeCSeO7
Alex-ID
agm010896280
Elements
5
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
349.45
ų
Cell a
6.9240
Å
Cell b
5.4306
Å
Cell c
9.3029
Å
α angle
87.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2FeCSeO7
Na
4.00 · 16.7%
Fe
2.00 · 8.3%
C
2.00 · 8.3%
Se
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-1.7723
eV/atom
Corrected total energy
-159.5808
eV
Raw total energy
-144.2827
eV

Electronic Structure

Indirect band gap
1.7823
eV
Direct band gap
1.7823
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9939
μB

Additional Information

Prototype ID

ABCD2E7_59_spg2

Decomposition

NaFe(CO3)2 Na2SeO4 NaFe(SeO3)2 Na2SeO3 Fe2O3

Computed at

2024-05-27 01:32:56.760358

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: agm010896280).

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 agm010896280
data_agm010896280
_cell_length_a     6.92399
_cell_length_b     5.43061
_cell_length_c     9.30294
_cell_angle_alpha  87.41531
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.44836
_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 0.98789 0.22673 0.19771 1.00000
  Na2 Na 0.51211 0.22673 0.19771 1.00000
  Na3 Na 0.48789 0.77327 0.80229 1.00000
  Na4 Na 0.01211 0.77327 0.80229 1.00000
  Fe1 Fe 0.75000 0.77559 0.34866 1.00000
  Fe2 Fe 0.25000 0.22441 0.65134 1.00000
  C1 C 0.75000 0.72037 0.07773 1.00000
  C2 C 0.25000 0.27963 0.92227 1.00000
  Se1 Se 0.25000 0.72065 0.42239 1.00000
  Se2 Se 0.75000 0.27935 0.57761 1.00000
  O1 O 0.25000 0.30949 0.05678 1.00000
  O2 O 0.75000 0.69051 0.94322 1.00000
  O3 O 0.75000 0.93946 0.13268 1.00000
  O4 O 0.25000 0.06054 0.86732 1.00000
  O5 O 0.75000 0.53270 0.17329 1.00000
  O6 O 0.25000 0.46730 0.82671 1.00000
  O7 O 0.75000 0.15753 0.41476 1.00000
  O8 O 0.25000 0.84247 0.58524 1.00000
  O9 O 0.25000 0.40926 0.44224 1.00000
  O10 O 0.75000 0.59074 0.55776 1.00000
  O11 O 0.05652 0.81478 0.32715 1.00000
  O12 O 0.44348 0.81478 0.32715 1.00000
  O13 O 0.55652 0.18522 0.67285 1.00000
  O14 O 0.94348 0.18522 0.67285 1.00000
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