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Pr4Nd2Sn3O2

Alexandria ALEX

Alex-ID: agm004489340 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr4Nd2Sn3O2
Alex-ID
agm004489340
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
308.49
ų
Cell a
4.8612
Å
Cell b
4.8612
Å
Cell c
13.4993
Å
α angle
100.37
°
β angle
100.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd2Sn3O2
Pr
4.00 · 36.4%
Nd
2.00 · 18.2%
Sn
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-1.5795
eV/atom
Corrected total energy
-67.9804
eV
Raw total energy
-66.5758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
5.2418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

Pr5Sn3O Nd5Sn3O Nd2O3 Pr

Computed at

2022-06-18 06:02:38.940138

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: agm004489340).

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 agm004489340
data_agm004489340
_cell_length_a     4.86120
_cell_length_b     4.86120
_cell_length_c     13.49931
_cell_angle_alpha  100.37289
_cell_angle_beta   100.37289
_cell_angle_gamma  90.00000
_cell_volume       308.49074
_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
  Pr1 Pr 0.41743 0.91743 0.83485 1.00000
  Pr2 Pr 0.91743 0.41743 0.83485 1.00000
  Pr3 Pr 0.08257 0.58257 0.16515 1.00000
  Pr4 Pr 0.58257 0.08257 0.16515 1.00000
  Nd1 Nd 0.30533 0.30533 0.61065 1.00000
  Nd2 Nd 0.69467 0.69467 0.38935 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.17811 0.17811 0.35623 1.00000
  Sn3 Sn 0.82189 0.82189 0.64377 1.00000
  O1 O 0.39754 0.39754 0.79508 1.00000
  O2 O 0.60246 0.60246 0.20492 1.00000
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