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Na4FeSi2O7

Alexandria ALEX

Alex-ID: agm020128428 · Space group: C2 (#5)

Basic Information

Formula
Na4FeSi2O7
Alex-ID
agm020128428
Elements
4
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
185.52
ų
Cell a
5.9703
Å
Cell b
5.9703
Å
Cell c
6.9494
Å
α angle
83.43
°
β angle
96.57
°
γ angle
130.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4FeSi2O7
Na
4.00 · 28.6%
Fe
1.00 · 7.1%
Si
2.00 · 14.3%
O
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-2.5260
eV/atom
Corrected total energy
-94.6567
eV
Raw total energy
-87.0077
eV

Electronic Structure

Indirect band gap
2.7536
eV
Direct band gap
2.8130
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0072
μB

Additional Information

Prototype ID

AB2C4D7_13_spg5

Decomposition

Na2FeSiO4 Na2SiO3

Computed at

2025-01-06 19:35:32

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: agm020128428).

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 agm020128428
data_agm020128428
_cell_length_a     5.97028
_cell_length_b     5.97028
_cell_length_c     6.94939
_cell_angle_alpha  83.42554
_cell_angle_beta   96.57446
_cell_angle_gamma  130.98019
_cell_volume       185.51533
_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 0.86064 0.14176 0.05264 1.00000
  Na2 Na 0.14176 0.86064 0.94736 1.00000
  Na3 Na 0.28802 0.71313 0.36862 1.00000
  Na4 Na 0.71313 0.28802 0.63138 1.00000
  Fe1 Fe 0.99310 0.99310 0.50000 1.00000
  Si1 Si 0.44389 0.57868 0.78816 1.00000
  Si2 Si 0.57868 0.44389 0.21184 1.00000
  O1 O 0.36664 0.36664 0.00000 1.00000
  O2 O 0.67832 0.75422 0.28284 1.00000
  O3 O 0.75422 0.67832 0.71716 1.00000
  O4 O 0.15552 0.35940 0.63733 1.00000
  O5 O 0.35940 0.15552 0.36267 1.00000
  O6 O 0.47641 0.86257 0.82431 1.00000
  O7 O 0.86257 0.47641 0.17569 1.00000
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