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Pm2Nd9Sm

Alexandria ALEX

Alex-ID: agm017454328 · Space group: P-31m (#162)

Basic Information

Formula
Pm2Nd9Sm
Alex-ID
agm017454328
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
420.47
ų
Cell a
6.3892
Å
Cell b
6.3892
Å
Cell c
11.8938
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd9Sm
Pm
2.00 · 16.7%
Nd
9.00 · 75.0%
Sm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
0.0061
eV/atom
Corrected total energy
-57.1032
eV
Raw total energy
-57.1032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
13.2695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_352_spg162

Decomposition

PmNd3Sm4 Pm2Nd Nd

Computed at

2025-02-27 12:15:47

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: agm017454328).

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 agm017454328
data_agm017454328
_cell_length_a     6.38915
_cell_length_b     6.38915
_cell_length_c     11.89377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       420.47170
_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 0.00000 1.00000
  Pm2 Pm 0.33333 0.66667 0.00000 1.00000
  Nd1 Nd 0.33319 0.00000 0.24911 1.00000
  Nd2 Nd 0.00000 0.66681 0.75089 1.00000
  Nd3 Nd 0.66681 0.00000 0.75089 1.00000
  Nd4 Nd 0.66681 0.66681 0.24911 1.00000
  Nd5 Nd 0.00000 0.33319 0.24911 1.00000
  Nd6 Nd 0.33319 0.33319 0.75089 1.00000
  Nd7 Nd 0.33333 0.66667 0.50000 1.00000
  Nd8 Nd 0.66667 0.33333 0.50000 1.00000
  Nd9 Nd 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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