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SrNd(SbO4)2

Alexandria ALEX

Alex-ID: agm004897250 · Space group: I-4 (#82)

Basic Information

Formula
SrNd(SbO4)2
Alex-ID
agm004897250
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
174.71
ų
Cell a
5.4808
Å
Cell b
5.4808
Å
Cell c
6.9891
Å
α angle
113.08
°
β angle
113.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNd(SbO4)2
Sr
1.00 · 8.3%
Nd
1.00 · 8.3%
Sb
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1833
eV/atom
Formation energy
-2.4378
eV/atom
Corrected total energy
-83.6254
eV
Raw total energy
-78.0071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0663
Total magnetisation
1.1116
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

Sr(SbO3)2 Nd3SbO7 Sr2Sb2O7 SrO10

Computed at

2023-01-07 12:21:00.364580

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: agm004897250).

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 agm004897250
data_agm004897250
_cell_length_a     5.48076
_cell_length_b     5.48076
_cell_length_c     6.98913
_cell_angle_alpha  113.08474
_cell_angle_beta   113.08474
_cell_angle_gamma  90.00000
_cell_volume       174.71227
_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 0.75000 0.25000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.25000 0.75000 0.50000 1.00000
  O1 O 0.76684 0.82410 0.17040 1.00000
  O2 O 0.40356 0.34630 0.17040 1.00000
  O3 O 0.58369 0.67596 0.68140 1.00000
  O4 O 0.09771 0.00544 0.68140 1.00000
  O5 O 0.99456 0.41631 0.31860 1.00000
  O6 O 0.32404 0.90229 0.31860 1.00000
  O7 O 0.17590 0.59644 0.82960 1.00000
  O8 O 0.65370 0.23316 0.82960 1.00000
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