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Pm5Nd2Sm3

Alexandria ALEX

Alex-ID: agm003345189 · Space group: Ibam (#72)

Basic Information

Formula
Pm5Nd2Sm3
Alex-ID
agm003345189
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
733.68
ų
Cell a
6.9416
Å
Cell b
12.5499
Å
Cell c
12.5499
Å
α angle
44.69
°
β angle
73.94
°
γ angle
73.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Nd2Sm3
Pm
10.00 · 50.0%
Nd
4.00 · 20.0%
Sm
6.00 · 30.0%

Energy & Stability

Energy above hull
0.3632
eV/atom
Formation energy
0.3605
eV/atom
Corrected total energy
-87.7278
eV
Raw total energy
-87.7278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
30.8623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_151_spg72

Decomposition

PmNd3Sm4 Pm2Nd PmSm2

Computed at

2022-02-02 10:47:40.909915

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: agm003345189).

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 agm003345189
data_agm003345189
_cell_length_a     6.94164
_cell_length_b     12.54991
_cell_length_c     12.54991
_cell_angle_alpha  44.68701
_cell_angle_beta   73.94495
_cell_angle_gamma  73.94494
_cell_volume       733.67711
_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 0.25000 0.50000 0.50000 1.00000
  Pm2 Pm 0.75000 0.50000 0.50000 1.00000
  Pm3 Pm 0.49881 0.75119 0.75119 1.00000
  Pm4 Pm 0.00119 0.24881 0.24881 1.00000
  Pm5 Pm 0.50119 0.24881 0.24881 1.00000
  Pm6 Pm 0.99881 0.75119 0.75119 1.00000
  Pm7 Pm 0.12645 0.46731 0.27978 1.00000
  Pm8 Pm 0.87355 0.53269 0.72022 1.00000
  Pm9 Pm 0.62645 0.27978 0.46731 1.00000
  Pm10 Pm 0.37355 0.72022 0.53269 1.00000
  Nd1 Nd 0.12325 0.77824 0.97527 1.00000
  Nd2 Nd 0.87675 0.22176 0.02473 1.00000
  Nd3 Nd 0.62325 0.97527 0.77824 1.00000
  Nd4 Nd 0.37675 0.02473 0.22176 1.00000
  Sm1 Sm 0.25000 0.00000 0.00000 1.00000
  Sm2 Sm 0.75000 0.00000 0.00000 1.00000
  Sm3 Sm 0.37595 0.37361 0.87449 1.00000
  Sm4 Sm 0.62405 0.62639 0.12551 1.00000
  Sm5 Sm 0.87595 0.87449 0.37361 1.00000
  Sm6 Sm 0.12405 0.12551 0.62639 1.00000
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