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Pr2Nd3Sm2

Alexandria ALEX

Alex-ID: agm010076754 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd3Sm2
Alex-ID
agm010076754
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.81
ų
Cell a
6.3632
Å
Cell b
6.3632
Å
Cell c
8.2191
Å
α angle
82.54
°
β angle
82.54
°
γ angle
48.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd3Sm2
Pr
2.00 · 28.6%
Nd
3.00 · 42.9%
Sm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
0.0164
eV/atom
Corrected total energy
-33.2169
eV
Raw total energy
-33.2169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_552_spg12

Decomposition

PrNd2 PrSm4

Computed at

2024-05-05 07:06:27.495276

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: agm010076754).

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 agm010076754
data_agm010076754
_cell_length_a     6.36317
_cell_length_b     6.36317
_cell_length_c     8.21908
_cell_angle_alpha  82.54485
_cell_angle_beta   82.54485
_cell_angle_gamma  48.26487
_cell_volume       245.81485
_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 0.57127 0.57127 0.28395 1.00000
  Pr2 Pr 0.42873 0.42873 0.71605 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.85664 0.85664 0.42882 1.00000
  Nd3 Nd 0.14336 0.14336 0.57118 1.00000
  Sm1 Sm 0.71461 0.71461 0.85769 1.00000
  Sm2 Sm 0.28539 0.28539 0.14231 1.00000
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