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Pm6Nd2Si

Alexandria ALEX

Alex-ID: agm003481027 · Space group: P-6m2 (#187)

Basic Information

Formula
Pm6Nd2Si
Alex-ID
agm003481027
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
298.10
ų
Cell a
3.6447
Å
Cell b
3.6447
Å
Cell c
25.9124
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Nd2Si
Pm
6.00 · 66.7%
Nd
2.00 · 22.2%
Si
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2085
eV/atom
Formation energy
0.0256
eV/atom
Corrected total energy
-43.2408
eV
Raw total energy
-43.2408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
13.5036
Total magnetisation
0.0054
μB

Additional Information

Prototype ID

AB2C6_638_spg187

Decomposition

Pm2Nd Pm3Si2 Pm

Computed at

2022-03-10 21:21:15.772019

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: agm003481027).

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 agm003481027
data_agm003481027
_cell_length_a     3.64467
_cell_length_b     3.64467
_cell_length_c     25.91237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       298.09538
_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 0.66667 0.33333 0.91538 1.00000
  Pm2 Pm 0.33333 0.66667 0.43277 1.00000
  Pm3 Pm 0.33333 0.66667 0.79727 1.00000
  Pm4 Pm 0.33333 0.66667 0.20273 1.00000
  Pm5 Pm 0.33333 0.66667 0.56723 1.00000
  Pm6 Pm 0.66667 0.33333 0.08462 1.00000
  Nd1 Nd 0.66667 0.33333 0.31996 1.00000
  Nd2 Nd 0.66667 0.33333 0.68004 1.00000
  Si1 Si 0.33333 0.66667 0.00000 1.00000
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