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Pr6NdSn4

Alexandria ALEX

Alex-ID: agm003661709 · Space group: I-42m (#121)

Basic Information

Formula
Pr6NdSn4
Alex-ID
agm003661709
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
404.53
ų
Cell a
8.3685
Å
Cell b
8.3685
Å
Cell c
8.3685
Å
α angle
87.41
°
β angle
121.51
°
γ angle
121.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6NdSn4
Pr
6.00 · 54.5%
Nd
1.00 · 9.1%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2820
eV/atom
Formation energy
-0.3791
eV/atom
Corrected total energy
-53.6574
eV
Raw total energy
-53.6574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3965
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Pr3Nd2Sn3 Pr5Sn3 Pr

Computed at

2022-04-08 13:23:54.152408

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: agm003661709).

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 agm003661709
data_agm003661709
_cell_length_a     8.36851
_cell_length_b     8.36851
_cell_length_c     8.36851
_cell_angle_alpha  87.41176
_cell_angle_beta   121.50540
_cell_angle_gamma  121.50540
_cell_volume       404.53051
_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 0.00000 0.82269 0.50716 1.00000
  Pr2 Pr 0.00000 0.50716 0.82269 1.00000
  Pr3 Pr 0.68447 0.17731 0.17731 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  Pr5 Pr 0.31553 0.49284 0.49284 1.00000
  Pr6 Pr 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.17347 0.62906 1.00000
  Sn2 Sn 0.54441 0.37094 0.37094 1.00000
  Sn3 Sn 0.00000 0.62906 0.17347 1.00000
  Sn4 Sn 0.45559 0.82653 0.82653 1.00000
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