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Pm6Nd2Sm

Alexandria ALEX

Alex-ID: agm003482467 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm6Nd2Sm
Alex-ID
agm003482467
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
316.93
ų
Cell a
6.1983
Å
Cell b
7.6830
Å
Cell c
7.6830
Å
α angle
60.02
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Nd2Sm
Pm
6.00 · 66.7%
Nd
2.00 · 22.2%
Sm
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2161
eV/atom
Formation energy
0.2135
eV/atom
Corrected total energy
-40.8502
eV
Raw total energy
-40.8502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.9021
Total magnetisation
0.0084
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Pm Pm2Nd PmSm2

Computed at

2022-04-25 09:27:35.411346

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: agm003482467).

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 agm003482467
data_agm003482467
_cell_length_a     6.19829
_cell_length_b     7.68295
_cell_length_c     7.68295
_cell_angle_alpha  60.02236
_cell_angle_beta   90.00901
_cell_angle_gamma  90.00901
_cell_volume       316.92506
_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 0.28927 0.37579 0.81261 1.00000
  Pm2 Pm 0.28902 0.81254 0.81254 1.00000
  Pm3 Pm 0.28927 0.81261 0.37579 1.00000
  Pm4 Pm 0.71073 0.62421 0.18739 1.00000
  Pm5 Pm 0.71098 0.18746 0.18746 1.00000
  Pm6 Pm 0.71073 0.18739 0.62421 1.00000
  Nd1 Nd 0.78498 0.66643 0.66643 1.00000
  Nd2 Nd 0.21502 0.33357 0.33357 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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