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Pm3Nd5Sm4

Alexandria ALEX

Alex-ID: agm005697092 · Space group: P-1 (#2)

Basic Information

Formula
Pm3Nd5Sm4
Alex-ID
agm005697092
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
414.87
ų
Cell a
7.3047
Å
Cell b
11.5622
Å
Cell c
13.1921
Å
α angle
151.29
°
β angle
56.40
°
γ angle
129.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd5Sm4
Pm
3.00 · 25.0%
Nd
5.00 · 41.7%
Sm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
0.0155
eV/atom
Corrected total energy
-56.8221
eV
Raw total energy
-56.8221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
17.8045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

PmNd3Sm4 Pm2Nd Nd

Computed at

2023-06-30 23:26:33.059221

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: agm005697092).

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 agm005697092
data_agm005697092
_cell_length_a     7.30472
_cell_length_b     11.56222
_cell_length_c     13.19206
_cell_angle_alpha  151.29448
_cell_angle_beta   56.39791
_cell_angle_gamma  129.17396
_cell_volume       414.86645
_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 0.58515 0.16740 0.33338 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.41485 0.83260 0.66662 1.00000
  Nd1 Nd 0.33449 0.66682 0.83279 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.74952 0.50027 0.00012 1.00000
  Nd4 Nd 0.25048 0.49973 0.99988 1.00000
  Nd5 Nd 0.66551 0.33318 0.16721 1.00000
  Sm1 Sm 0.91646 0.83267 0.66661 1.00000
  Sm2 Sm 0.83476 0.66783 0.83348 1.00000
  Sm3 Sm 0.16524 0.33217 0.16652 1.00000
  Sm4 Sm 0.08354 0.16733 0.33339 1.00000
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