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Pr7Nd2Sm3

Alexandria ALEX

Alex-ID: agm026480433 · Space group: C2/m (#12)

Basic Information

Formula
Pr7Nd2Sm3
Alex-ID
agm026480433
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
426.35
ų
Cell a
17.8817
Å
Cell b
17.8817
Å
Cell c
6.3949
Å
α angle
86.52
°
β angle
93.48
°
γ angle
167.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Nd2Sm3
Pr
7.00 · 58.3%
Nd
2.00 · 16.7%
Sm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
0.0143
eV/atom
Corrected total energy
-57.0314
eV
Raw total energy
-57.0314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_103_spg10

Decomposition

PrNd2 Pr PrSm4

Computed at

2024-12-09 11:49:12

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: agm026480433).

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 agm026480433
data_agm026480433
_cell_length_a     17.88173
_cell_length_b     17.88173
_cell_length_c     6.39490
_cell_angle_alpha  86.51937
_cell_angle_beta   93.48063
_cell_angle_gamma  167.94255
_cell_volume       426.34855
_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 0.25046 0.74954 0.74978 1.00000
  Pr2 Pr 0.74954 0.25046 0.25022 1.00000
  Pr3 Pr 0.58417 0.41583 0.19424 1.00000
  Pr4 Pr 0.00000 0.00000 0.00000 1.00000
  Pr5 Pr 0.41583 0.58417 0.80576 1.00000
  Pr6 Pr 0.91642 0.08358 0.30549 1.00000
  Pr7 Pr 0.08358 0.91642 0.69451 1.00000
  Nd1 Nd 0.66702 0.33298 0.88781 1.00000
  Nd2 Nd 0.33298 0.66702 0.11219 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.16687 0.83313 0.38936 1.00000
  Sm3 Sm 0.83313 0.16687 0.61064 1.00000
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