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Pr2(NdSn)3

Alexandria ALEX

Alex-ID: agm003326953 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Pr2(NdSn)3
Alex-ID
agm003326953
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
519.21
ų
Cell a
6.8694
Å
Cell b
9.3422
Å
Cell c
9.3422
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(NdSn)3
Pr
4.00 · 25.0%
Nd
6.00 · 37.5%
Sn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.6799
eV/atom
Corrected total energy
-82.6657
eV
Raw total energy
-82.6657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3000
Total magnetisation
0.0042
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Pr3Nd2Sn3 Nd5Sn3

Computed at

2022-01-23 01:12:26.422696

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: agm003326953).

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 agm003326953
data_agm003326953
_cell_length_a     6.86937
_cell_length_b     9.34221
_cell_length_c     9.34221
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       519.21368
_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 0.33333 0.66667 1.00000
  Pr2 Pr 0.50000 0.66667 0.33333 1.00000
  Pr3 Pr 0.00000 0.66667 0.33333 1.00000
  Pr4 Pr 0.50000 0.33333 0.66667 1.00000
  Nd1 Nd 0.75000 0.24203 0.00000 1.00000
  Nd2 Nd 0.75000 0.75797 0.75797 1.00000
  Nd3 Nd 0.75000 0.00000 0.24203 1.00000
  Nd4 Nd 0.25000 0.75797 0.00000 1.00000
  Nd5 Nd 0.25000 0.24203 0.24203 1.00000
  Nd6 Nd 0.25000 0.00000 0.75797 1.00000
  Sn1 Sn 0.75000 0.60744 0.00000 1.00000
  Sn2 Sn 0.75000 0.39256 0.39256 1.00000
  Sn3 Sn 0.75000 0.00000 0.60744 1.00000
  Sn4 Sn 0.25000 0.39256 0.00000 1.00000
  Sn5 Sn 0.25000 0.60744 0.60744 1.00000
  Sn6 Sn 0.25000 0.00000 0.39256 1.00000
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