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Ba2Nd2Fe4O11

Alexandria ALEX

Alex-ID: agm009209558 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba2Nd2Fe4O11
Alex-ID
agm009209558
Elements
4
Sites
19
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
254.58
ų
Cell a
8.8493
Å
Cell b
8.8493
Å
Cell c
8.8493
Å
α angle
142.55
°
β angle
142.55
°
γ angle
54.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Nd2Fe4O11
Ba
2.00 · 10.5%
Nd
2.00 · 10.5%
Fe
4.00 · 21.1%
O
11.00 · 57.9%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-2.6173
eV/atom
Corrected total energy
-151.5097
eV
Raw total energy
-132.8525
eV

Electronic Structure

Indirect band gap
0.8590
eV
Direct band gap
1.0538
eV
DOS at Fermi level
-0.0161
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

A2B2C4D11_15_spg139

Decomposition

BaNd2Fe2O7 Ba(FeO2)2

Computed at

2024-04-22 20:32:00.166891

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: agm009209558).

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 agm009209558
data_agm009209558
_cell_length_a     8.84935
_cell_length_b     8.84935
_cell_length_c     8.84935
_cell_angle_alpha  142.54647
_cell_angle_beta   142.54647
_cell_angle_gamma  54.00649
_cell_volume       254.57879
_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 0.25000 0.75000 0.50000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.63190 0.63190 0.00000 1.00000
  Fe2 Fe 0.11827 0.11827 0.00000 1.00000
  Fe3 Fe 0.36810 0.36810 0.00000 1.00000
  Fe4 Fe 0.88173 0.88173 0.00000 1.00000
  O1 O 0.84478 0.36377 0.00000 1.00000
  O2 O 0.36377 0.84478 0.00000 1.00000
  O3 O 0.63623 0.15522 0.00000 1.00000
  O4 O 0.15522 0.63623 0.00000 1.00000
  O5 O 0.36377 0.36377 0.51899 1.00000
  O6 O 0.84478 0.84478 0.48101 1.00000
  O7 O 0.63623 0.63623 0.48101 1.00000
  O8 O 0.15522 0.15522 0.51899 1.00000
  O9 O 0.75524 0.75524 0.00000 1.00000
  O10 O 0.24476 0.24476 0.00000 1.00000
  O11 O 0.00000 0.00000 0.00000 1.00000
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