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Pr2Nd2Sm5

Alexandria ALEX

Alex-ID: agm009351947 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd2Sm5
Alex-ID
agm009351947
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.97
ų
Cell a
6.3376
Å
Cell b
6.3376
Å
Cell c
10.9852
Å
α angle
73.19
°
β angle
73.19
°
γ angle
48.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd2Sm5
Pr
2.00 · 22.2%
Nd
2.00 · 22.2%
Sm
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
0.0167
eV/atom
Corrected total energy
-42.5797
eV
Raw total energy
-42.5797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_368_spg12

Decomposition

PrNd2 Nd PrSm4

Computed at

2024-05-15 09:40:39.722069

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: agm009351947).

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 agm009351947
data_agm009351947
_cell_length_a     6.33760
_cell_length_b     6.33760
_cell_length_c     10.98521
_cell_angle_alpha  73.19045
_cell_angle_beta   73.19045
_cell_angle_gamma  48.19861
_cell_volume       311.97196
_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 0.33334 0.33334 0.55566 1.00000
  Pr2 Pr 0.66666 0.66666 0.44434 1.00000
  Nd1 Nd 0.33367 0.33367 0.88939 1.00000
  Nd2 Nd 0.66633 0.66633 0.11061 1.00000
  Sm1 Sm 0.33397 0.33397 0.22131 1.00000
  Sm2 Sm 0.66603 0.66603 0.77869 1.00000
  Sm3 Sm 0.00069 0.00069 0.33195 1.00000
  Sm4 Sm 0.99931 0.99931 0.66805 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
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