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Pm6Nd2Sn

Alexandria ALEX

Alex-ID: agm003501285 · Space group: P-62m (#189)

Basic Information

Formula
Pm6Nd2Sn
Alex-ID
agm003501285
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
302.64
ų
Cell a
3.7322
Å
Cell b
9.6763
Å
Cell c
9.6765
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Nd2Sn
Pm
6.00 · 66.7%
Nd
2.00 · 22.2%
Sn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.1579
eV/atom
Corrected total energy
-43.4724
eV
Raw total energy
-43.4724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.8671
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1528_spg189

Decomposition

Pm2Nd Pm5Sn3 Pm

Computed at

2022-03-10 22:20:21.607052

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: agm003501285).

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 agm003501285
data_agm003501285
_cell_length_a     3.73217
_cell_length_b     9.67630
_cell_length_c     9.67650
_cell_angle_alpha  119.99931
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.63793
_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 0.50000 0.63066 1.00000 1.00000
  Pm2 Pm 0.50000 0.36935 0.36934 1.00000
  Pm3 Pm 0.50000 0.00001 0.63066 1.00000
  Pm4 Pm 0.00000 0.27488 0.00000 1.00000
  Pm5 Pm 0.00000 0.72509 0.72507 1.00000
  Pm6 Pm 0.00000 0.00002 0.27493 1.00000
  Nd1 Nd 0.00000 0.33339 0.66669 1.00000
  Nd2 Nd 0.00000 0.66670 0.33331 1.00000
  Sn1 Sn 0.50000 0.99994 0.00000 1.00000
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