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Sr2NdNbO6

Alexandria ALEX

Alex-ID: agm002299673 · Space group: C2/m (#12)

Basic Information

Formula
Sr2NdNbO6
Alex-ID
agm002299673
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.05
ų
Cell a
5.9418
Å
Cell b
5.9420
Å
Cell c
6.0580
Å
α angle
119.81
°
β angle
90.29
°
γ angle
119.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2NdNbO6
Sr
2.00 · 20.0%
Nb
1.00 · 10.0%
Nd
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-3.3871
eV/atom
Corrected total energy
-81.8412
eV
Raw total energy
-77.6275
eV

Electronic Structure

Indirect band gap
3.0102
eV
Direct band gap
3.1437
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Sr4Nb2O9 Nd2O3

Computed at

2019-01-09 17:16:35

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: agm002299673).

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 agm002299673
data_agm002299673
_cell_length_a     5.94177
_cell_length_b     5.94203
_cell_length_c     6.05799
_cell_angle_alpha  119.80752
_cell_angle_beta   90.28517
_cell_angle_gamma  119.22563
_cell_volume       153.05427
_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 0.24661 0.97895 0.22580 1.00000
  Sr2 Sr 0.75338 0.02104 0.77420 1.00000
  Nb1 Nb 0.50000 0.50000 1.00000 1.00000
  Nd1 Nd 1.00000 0.50000 0.50000 1.00000
  O1 O 0.67568 0.96426 0.16842 1.00000
  O2 O 0.27274 0.39501 0.66819 1.00000
  O3 O 0.20434 0.49287 0.16866 1.00000
  O4 O 0.72728 0.60501 0.33181 1.00000
  O5 O 0.79566 0.50713 0.83134 1.00000
  O6 O 0.32431 0.03575 0.83159 1.00000
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