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Pm5NdSm4

Alexandria ALEX

Alex-ID: agm003651663 · Space group: I4mm (#107)

Basic Information

Formula
Pm5NdSm4
Alex-ID
agm003651663
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
349.68
ų
Cell a
6.2005
Å
Cell b
8.1245
Å
Cell c
8.1245
Å
α angle
81.63
°
β angle
67.57
°
γ angle
67.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5NdSm4
Pm
5.00 · 50.0%
Nd
1.00 · 10.0%
Sm
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2486
eV/atom
Formation energy
0.2463
eV/atom
Corrected total energy
-44.9562
eV
Raw total energy
-44.9562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6205
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Pm Pm2Nd PmSm2

Computed at

2022-04-07 04:03:16.442747

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: agm003651663).

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 agm003651663
data_agm003651663
_cell_length_a     6.20047
_cell_length_b     8.12451
_cell_length_c     8.12451
_cell_angle_alpha  81.62732
_cell_angle_beta   67.56776
_cell_angle_gamma  67.56776
_cell_volume       349.68249
_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 0.75832 0.37886 0.99959 1.00000
  Pm2 Pm 0.13718 0.99959 0.62114 1.00000
  Pm3 Pm 0.75791 0.00041 0.37886 1.00000
  Pm4 Pm 0.13677 0.62114 0.00041 1.00000
  Pm5 Pm 0.68179 1.00000 0.00000 1.00000
  Nd1 Nd 0.21656 1.00000 0.00000 1.00000
  Sm1 Sm 0.45521 0.32629 0.67417 1.00000
  Sm2 Sm 0.78150 0.67417 0.67371 1.00000
  Sm3 Sm 0.12938 0.32583 0.32629 1.00000
  Sm4 Sm 0.45567 0.67371 0.32583 1.00000
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