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Ba4Na(Fe2O5)2

Alexandria ALEX

Alex-ID: agm010750816 · Space group: Cm (#8)

Basic Information

Formula
Ba4Na(Fe2O5)2
Alex-ID
agm010750816
Elements
4
Sites
19
Space group
Cm (#8)
Crystal system
monoclinic
Volume
298.96
ų
Cell a
5.6238
Å
Cell b
5.9218
Å
Cell c
9.8503
Å
α angle
107.26
°
β angle
106.34
°
γ angle
90.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Na(Fe2O5)2
Ba
4.00 · 21.1%
Na
1.00 · 5.3%
Fe
4.00 · 21.1%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-2.2603
eV/atom
Corrected total energy
-135.3892
eV
Raw total energy
-117.4343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
1.6524
Total magnetisation
17.8288
μB

Additional Information

Prototype ID

AB4C4D10_7_spg8

Decomposition

BaFeO2 Ba3(FeO3)2 NaFeO2

Computed at

2024-04-13 21:18:08

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: agm010750816).

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 agm010750816
data_agm010750816
_cell_length_a     5.62376
_cell_length_b     5.92177
_cell_length_c     9.85034
_cell_angle_alpha  107.26259
_cell_angle_beta   106.33532
_cell_angle_gamma  90.73260
_cell_volume       298.95714
_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
  Ba1 Ba 0.60094 0.10202 0.19792 1.00000
  Ba2 Ba 0.40061 0.87243 0.77112 1.00000
  Ba3 Ba 0.12340 0.59497 0.21673 1.00000
  Ba4 Ba 0.89694 0.39791 0.78978 1.00000
  Na1 Na 0.95194 0.44928 0.49383 1.00000
  Fe1 Fe 0.50532 0.49507 0.99600 1.00000
  Fe2 Fe 0.00239 0.99209 0.99006 1.00000
  Fe3 Fe 0.81278 0.86340 0.49452 1.00000
  Fe4 Fe 0.32347 0.16227 0.49410 1.00000
  O1 O 0.75824 0.74538 0.99885 1.00000
  O2 O 0.25675 0.74621 0.99774 1.00000
  O3 O 0.75267 0.24216 0.98970 1.00000
  O4 O 0.25322 0.24033 0.98864 1.00000
  O5 O 0.66604 0.62199 0.30981 1.00000
  O6 O 0.31862 0.38382 0.67663 1.00000
  O7 O 0.13610 0.20191 0.31192 1.00000
  O8 O 0.85187 0.80908 0.68033 1.00000
  O9 O 0.67035 0.15540 0.49402 1.00000
  O10 O 0.16358 0.86950 0.49403 1.00000
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