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Na2FeH4(SeO4)2

Alexandria ALEX

Alex-ID: agm006293258 · Space group: P-1 (#2)

Basic Information

Formula
Na2FeH4(SeO4)2
Alex-ID
agm006293258
Elements
5
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
204.44
ų
Cell a
5.5208
Å
Cell b
6.2948
Å
Cell c
6.5906
Å
α angle
91.55
°
β angle
82.82
°
γ angle
115.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2FeH4(SeO4)2
Na
2.00 · 11.8%
Fe
1.00 · 5.9%
H
4.00 · 23.5%
Se
2.00 · 11.8%
O
8.00 · 47.1%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-1.5419
eV/atom
Corrected total energy
-96.9182
eV
Raw total energy
-88.5669
eV

Electronic Structure

Indirect band gap
3.9330
eV
Direct band gap
4.0190
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0005
μB

Additional Information

Prototype ID

AB2C2D4E8_21_spg2

Decomposition

NaFe(SeO3)2 Na2SeO3 H2O FeHO2 Se

Computed at

2024-02-23 02:11:00

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: agm006293258).

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 agm006293258
data_agm006293258
_cell_length_a     5.52080
_cell_length_b     6.29481
_cell_length_c     6.59063
_cell_angle_alpha  91.54778
_cell_angle_beta   82.81655
_cell_angle_gamma  115.83046
_cell_volume       204.44085
_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 0.82184 0.02659 0.74438 1.00000
  Na2 Na 0.17816 0.97341 0.25562 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  H1 H 0.70784 0.74256 0.11479 1.00000
  H2 H 0.29216 0.25744 0.88521 1.00000
  H3 H 0.61620 0.90322 0.26926 1.00000
  H4 H 0.38380 0.09678 0.73074 1.00000
  Se1 Se 0.97438 0.38365 0.24888 1.00000
  Se2 Se 0.02562 0.61635 0.75112 1.00000
  O1 O 0.62944 0.23376 0.32570 1.00000
  O2 O 0.37056 0.76624 0.67430 1.00000
  O3 O 0.02177 0.21836 0.05052 1.00000
  O4 O 0.97823 0.78164 0.94948 1.00000
  O5 O 0.10376 0.28712 0.44111 1.00000
  O6 O 0.89624 0.71288 0.55889 1.00000
  O7 O 0.57430 0.73800 0.23600 1.00000
  O8 O 0.42570 0.26200 0.76400 1.00000
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