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NaNd2FeO5

Alexandria ALEX

Alex-ID: agm005145745 · Space group: P4/mbm (#127)

Basic Information

Formula
NaNd2FeO5
Alex-ID
agm005145745
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
259.65
ų
Cell a
5.6744
Å
Cell b
6.7645
Å
Cell c
6.7645
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNd2FeO5
Na
2.00 · 11.1%
Nd
4.00 · 22.2%
Fe
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
-2.7973
eV/atom
Corrected total energy
-138.5863
eV
Raw total energy
-126.0974
eV

Electronic Structure

Indirect band gap
1.7314
eV
Direct band gap
1.8311
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9611
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

NaFeO2 Nd2O3

Computed at

2023-01-17 14:03:40.401247

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: agm005145745).

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 agm005145745
data_agm005145745
_cell_length_a     5.67440
_cell_length_b     6.76445
_cell_length_c     6.76445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.64839
_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 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.67795 0.17795 1.00000
  Nd2 Nd 0.50000 0.17795 0.32205 1.00000
  Nd3 Nd 0.50000 0.82205 0.67795 1.00000
  Nd4 Nd 0.50000 0.32205 0.82205 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.23865 0.13188 0.63188 1.00000
  O4 O 0.23865 0.86812 0.36812 1.00000
  O5 O 0.23865 0.36812 0.13188 1.00000
  O6 O 0.23865 0.63188 0.86812 1.00000
  O7 O 0.76135 0.13188 0.63188 1.00000
  O8 O 0.76135 0.63188 0.86812 1.00000
  O9 O 0.76135 0.86812 0.36812 1.00000
  O10 O 0.76135 0.36812 0.13188 1.00000
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