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SrNd(FeO3)2

Alexandria ALEX

Alex-ID: agm011337745 · Space group: Cm (#8)

Basic Information

Formula
SrNd(FeO3)2
Alex-ID
agm011337745
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
120.40
ų
Cell a
5.5301
Å
Cell b
5.5301
Å
Cell c
5.5222
Å
α angle
60.20
°
β angle
60.20
°
γ angle
89.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNd(FeO3)2
Sr
1.00 · 10.0%
Nd
1.00 · 10.0%
Fe
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-2.5966
eV/atom
Corrected total energy
-79.1020
eV
Raw total energy
-69.4223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
1.0750
Total magnetisation
8.9999
μB

Additional Information

Prototype ID

ABC2D6_596_spg1

Decomposition

SrNd(FeO3)2

Computed at

2024-08-24 23:59:44.665918

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: agm011337745).

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 agm011337745
data_agm011337745
_cell_length_a     5.53015
_cell_length_b     5.53015
_cell_length_c     5.52224
_cell_angle_alpha  60.19881
_cell_angle_beta   60.19881
_cell_angle_gamma  89.74132
_cell_volume       120.39515
_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
  Sr1 Sr 0.75168 0.75168 0.49733 1.00000
  Nd1 Nd 0.23649 0.23649 0.50830 1.00000
  Fe1 Fe 0.49905 0.99913 0.00042 1.00000
  Fe2 Fe 0.99913 0.49905 0.00042 1.00000
  O1 O 0.79534 0.22279 0.49956 1.00000
  O2 O 0.21853 0.80286 0.97952 1.00000
  O3 O 0.66556 0.66556 0.08016 1.00000
  O4 O 0.30722 0.30722 0.95501 1.00000
  O5 O 0.80286 0.21853 0.97952 1.00000
  O6 O 0.22279 0.79534 0.49956 1.00000
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