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Nb2Fe3O8

Alexandria ALEX

Alex-ID: agm019772969 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Nb2Fe3O8
Alex-ID
agm019772969
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
311.65
ų
Cell a
10.1889
Å
Cell b
10.1889
Å
Cell c
5.2737
Å
α angle
91.13
°
β angle
91.13
°
γ angle
34.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Fe3O8
Nb
4.00 · 15.4%
Fe
6.00 · 23.1%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-2.4531
eV/atom
Corrected total energy
-234.1682
eV
Raw total energy
-206.5335
eV

Electronic Structure

Indirect band gap
2.0386
eV
Direct band gap
2.1001
eV
DOS at Fermi level
0.0000
Total magnetisation
24.0001
μB

Additional Information

Prototype ID

A2B3C8_21_spg15

Decomposition

Nb2Fe4O9 Nb2FeO6

Computed at

2024-10-25 20:28:23.563430

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: agm019772969).

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 agm019772969
data_agm019772969
_cell_length_a     10.18895
_cell_length_b     10.18895
_cell_length_c     5.27370
_cell_angle_alpha  91.13301
_cell_angle_beta   91.13301
_cell_angle_gamma  34.70609
_cell_volume       311.65401
_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
  Nb1 Nb 0.04839 0.72276 0.23305 1.00000
  Nb2 Nb 0.27724 0.95161 0.26695 1.00000
  Nb3 Nb 0.95161 0.27724 0.76695 1.00000
  Nb4 Nb 0.72276 0.04839 0.73305 1.00000
  Fe1 Fe 0.86154 0.59997 0.25358 1.00000
  Fe2 Fe 0.40003 0.13846 0.24642 1.00000
  Fe3 Fe 0.13846 0.40003 0.74642 1.00000
  Fe4 Fe 0.59997 0.86154 0.75358 1.00000
  Fe5 Fe 0.65238 0.34762 0.25000 1.00000
  Fe6 Fe 0.34762 0.65238 0.75000 1.00000
  O1 O 0.04209 0.81795 0.57344 1.00000
  O2 O 0.18205 0.95791 0.92656 1.00000
  O3 O 0.95791 0.18205 0.42656 1.00000
  O4 O 0.81795 0.04209 0.07344 1.00000
  O5 O 0.31605 0.56561 0.09184 1.00000
  O6 O 0.43439 0.68395 0.40816 1.00000
  O7 O 0.68395 0.43439 0.90816 1.00000
  O8 O 0.56561 0.31605 0.59184 1.00000
  O9 O 0.92191 0.71096 0.94432 1.00000
  O10 O 0.28904 0.07809 0.55568 1.00000
  O11 O 0.46237 0.15761 0.87435 1.00000
  O12 O 0.84239 0.53763 0.62565 1.00000
  O13 O 0.53763 0.84239 0.12565 1.00000
  O14 O 0.15761 0.46237 0.37435 1.00000
  O15 O 0.71096 0.92191 0.44432 1.00000
  O16 O 0.07809 0.28904 0.05568 1.00000
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