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Pr2Nd5Sm

Alexandria ALEX

Alex-ID: agm040854056 · Space group: P2/m (#10)

Basic Information

Formula
Pr2Nd5Sm
Alex-ID
agm040854056
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
283.17
ų
Cell a
6.3708
Å
Cell b
3.6896
Å
Cell c
12.2455
Å
α angle
90.00
°
β angle
100.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd5Sm
Pr
2.00 · 25.0%
Nd
5.00 · 62.5%
Sm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-37.9983
eV
Raw total energy
-37.9983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
13.5147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_197_spg12

Decomposition

PrNd2 Nd PrSm4

Computed at

2025-07-01 08:20:47

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: agm040854056).

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 agm040854056
data_agm040854056
_cell_length_a     6.37083
_cell_length_b     3.68964
_cell_length_c     12.24545
_cell_angle_alpha  90.00000
_cell_angle_beta   100.33251
_cell_angle_gamma  90.00000
_cell_volume       283.17469
_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
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.24893 0.00000 0.24807 1.00000
  Nd3 Nd 0.75107 0.00000 0.75193 1.00000
  Nd4 Nd 0.74945 0.50000 0.24835 1.00000
  Nd5 Nd 0.25055 0.50000 0.75165 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
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