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Pm6Nd8Sn

Alexandria ALEX

Alex-ID: agm006017362 · Space group: P-3 (#147)

Basic Information

Formula
Pm6Nd8Sn
Alex-ID
agm006017362
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
517.86
ų
Cell a
6.7146
Å
Cell b
9.4370
Å
Cell c
9.4369
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Nd8Sn
Pm
6.00 · 40.0%
Nd
8.00 · 53.3%
Sn
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
0.0243
eV/atom
Corrected total energy
-70.3212
eV
Raw total energy
-70.3212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
19.8326
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB6C8_77_spg147

Decomposition

Pm2Nd Pm5Sn3 Nd

Computed at

2023-08-31 14:32:25.225623

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: agm006017362).

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 agm006017362
data_agm006017362
_cell_length_a     6.71461
_cell_length_b     9.43698
_cell_length_c     9.43692
_cell_angle_alpha  120.00004
_cell_angle_beta   90.00009
_cell_angle_gamma  89.99972
_cell_volume       517.86232
_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
  Pm1 Pm 0.66464 0.64981 0.09233 1.00000
  Pm2 Pm 0.66465 0.90767 0.55748 1.00000
  Pm3 Pm 0.66464 0.44252 0.35019 1.00000
  Pm4 Pm 0.33535 0.35019 0.90767 1.00000
  Pm5 Pm 0.33535 0.09233 0.44252 1.00000
  Pm6 Pm 0.33535 0.55748 0.64981 1.00000
  Nd1 Nd 0.82037 0.04006 0.26815 1.00000
  Nd2 Nd 0.82037 0.73185 0.77191 1.00000
  Nd3 Nd 0.82037 0.22809 0.95994 1.00000
  Nd4 Nd 0.17962 0.95994 0.73185 1.00000
  Nd5 Nd 0.17962 0.26816 0.22810 1.00000
  Nd6 Nd 0.17962 0.77190 0.04006 1.00000
  Nd7 Nd 0.87105 0.33333 0.66667 1.00000
  Nd8 Nd 0.12895 0.66667 0.33333 1.00000
  Sn1 Sn 0.50003 0.00000 0.00000 1.00000
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