Navigation

HEAS Data Platform · Materials Science Database

PrNd2Sm5Y

Alexandria ALEX

Alex-ID: agm005146376 · Space group: I4/mcm (#140)

Basic Information

Formula
PrNd2Sm5Y
Alex-ID
agm005146376
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
623.88
ų
Cell a
8.8802
Å
Cell b
8.8802
Å
Cell c
10.1005
Å
α angle
116.08
°
β angle
116.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd2Sm5Y
Pr
2.00 · 11.1%
Nd
4.00 · 22.2%
Sm
10.00 · 55.6%
Y
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2721
eV/atom
Formation energy
0.2680
eV/atom
Corrected total energy
-83.9940
eV
Raw total energy
-83.9940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.5767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Nd4SmY NdSm5 Nd3SmY4 PrSm4

Computed at

2023-01-19 21:22:31.759375

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: agm005146376).

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 agm005146376
data_agm005146376
_cell_length_a     8.88020
_cell_length_b     8.88020
_cell_length_c     10.10046
_cell_angle_alpha  116.07798
_cell_angle_beta   116.07798
_cell_angle_gamma  90.00000
_cell_volume       623.87662
_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 0.25000 0.25000 0.50000 1.00000
  Pr2 Pr 0.75000 0.75000 0.50000 1.00000
  Nd1 Nd 0.11709 0.38291 0.00000 1.00000
  Nd2 Nd 0.61709 0.11709 0.00000 1.00000
  Nd3 Nd 0.38291 0.88291 1.00000 1.00000
  Nd4 Nd 0.88291 0.61709 0.00000 1.00000
  Sm1 Sm 0.92715 0.42715 0.27582 1.00000
  Sm2 Sm 0.65133 0.15133 0.72418 1.00000
  Sm3 Sm 0.07285 0.57285 0.72418 1.00000
  Sm4 Sm 0.15133 0.07285 0.72418 1.00000
  Sm5 Sm 0.57285 0.65133 0.72418 1.00000
  Sm6 Sm 0.84867 0.92715 0.27582 1.00000
  Sm7 Sm 0.42715 0.34867 0.27582 1.00000
  Sm8 Sm 0.34867 0.84867 0.27582 1.00000
  Sm9 Sm 0.50000 0.50000 0.00000 1.00000
  Sm10 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
Get direct link