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Nd2Fe2Se2O3

Alexandria ALEX

Alex-ID: agm005503900 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd2Fe2Se2O3
Alex-ID
agm005503900
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
157.95
ų
Cell a
9.8556
Å
Cell b
9.8556
Å
Cell c
9.8556
Å
α angle
156.02
°
β angle
156.02
°
γ angle
34.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Fe2Se2O3
Nd
2.00 · 22.2%
Fe
2.00 · 22.2%
Se
2.00 · 22.2%
O
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2730
eV/atom
Corrected total energy
-68.7826
eV
Raw total energy
-61.2098
eV

Electronic Structure

Indirect band gap
1.6611
eV
Direct band gap
1.6806
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9978
μB

Additional Information

Prototype ID

A2B2C2D3_1_spg139

Decomposition

Nd2Fe2Se2O3

Computed at

2023-03-19 14:17:59.489294

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: agm005503900).

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 agm005503900
data_agm005503900
_cell_length_a     9.85561
_cell_length_b     9.85561
_cell_length_c     9.85561
_cell_angle_alpha  156.02080
_cell_angle_beta   156.02080
_cell_angle_gamma  34.16885
_cell_volume       157.95246
_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
  Nd1 Nd 0.31195 0.31195 0.00000 1.00000
  Nd2 Nd 0.68805 0.68805 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.90070 0.90070 0.00000 1.00000
  Se2 Se 0.09930 0.09930 0.00000 1.00000
  O1 O 0.75000 0.25000 0.50000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
  O3 O 0.50000 0.50000 0.00000 1.00000
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