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Na2Fe3SbO8

Alexandria ALEX

Alex-ID: agm005280100 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Na2Fe3SbO8
Alex-ID
agm005280100
Elements
4
Sites
28
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
310.71
ų
Cell a
2.9984
Å
Cell b
9.5599
Å
Cell c
10.8398
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Fe3SbO8
Na
4.00 · 14.3%
Fe
6.00 · 21.4%
Sb
2.00 · 7.1%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.2222
eV/atom
Formation energy
-1.7176
eV/atom
Corrected total energy
-191.7224
eV
Raw total energy
-164.0878
eV

Electronic Structure

Indirect band gap
0.4844
eV
Direct band gap
0.7768
eV
DOS at Fermi level
-0.2330
Total magnetisation
1.9657
μB

Additional Information

Prototype ID

AB2C3D8_126_spg31

Decomposition

NaFeO2 NaSbO3 Fe2O3

Computed at

2023-05-12 05:25:12.397854

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: agm005280100).

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 agm005280100
data_agm005280100
_cell_length_a     2.99840
_cell_length_b     9.55985
_cell_length_c     10.83982
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.71491
_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 0.00000 0.02504 0.85095 1.00000
  Na2 Na 0.00000 0.50343 0.63748 1.00000
  Na3 Na 0.50000 0.49657 0.13748 1.00000
  Na4 Na 0.50000 0.97496 0.35095 1.00000
  Fe1 Fe 0.00000 0.67771 0.40266 1.00000
  Fe2 Fe 0.00000 0.16584 0.10460 1.00000
  Fe3 Fe 0.50000 0.83416 0.60460 1.00000
  Fe4 Fe 0.50000 0.32229 0.90266 1.00000
  Fe5 Fe 0.00000 0.18136 0.63090 1.00000
  Fe6 Fe 0.50000 0.81864 0.13090 1.00000
  Sb1 Sb 0.00000 0.69909 0.88426 1.00000
  Sb2 Sb 0.50000 0.30091 0.38426 1.00000
  O1 O 0.00000 0.77452 0.71200 1.00000
  O2 O 0.00000 0.28220 0.78931 1.00000
  O3 O 0.50000 0.71780 0.28931 1.00000
  O4 O 0.50000 0.22548 0.21200 1.00000
  O5 O 0.00000 0.67617 0.06534 1.00000
  O6 O 0.00000 0.16225 0.42054 1.00000
  O7 O 0.50000 0.83775 0.92054 1.00000
  O8 O 0.50000 0.32383 0.56534 1.00000
  O9 O 0.00000 0.43615 0.34249 1.00000
  O10 O 0.00000 0.95026 0.15998 1.00000
  O11 O 0.50000 0.04974 0.65998 1.00000
  O12 O 0.50000 0.56385 0.84249 1.00000
  O13 O 0.00000 0.36720 0.01194 1.00000
  O14 O 0.00000 0.86419 0.48754 1.00000
  O15 O 0.50000 0.13581 0.98754 1.00000
  O16 O 0.50000 0.63280 0.51194 1.00000
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