Navigation

HEAS Data Platform · Materials Science Database

Pr5Nd2SmY

Alexandria ALEX

Alex-ID: agm005153356 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Pr5Nd2SmY
Alex-ID
agm005153356
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
645.36
ų
Cell a
8.8515
Å
Cell b
8.8515
Å
Cell c
10.3452
Å
α angle
115.33
°
β angle
115.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Nd2SmY
Pr
10.00 · 55.6%
Nd
4.00 · 22.2%
Sm
2.00 · 11.1%
Y
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2764
eV/atom
Formation energy
0.2731
eV/atom
Corrected total energy
-84.3856
eV
Raw total energy
-84.3856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.7501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pr3Nd3Y2 PrNd2 PrSm4 Pr

Computed at

2023-01-19 21:12:24.545019

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: agm005153356).

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 agm005153356
data_agm005153356
_cell_length_a     8.85146
_cell_length_b     8.85146
_cell_length_c     10.34524
_cell_angle_alpha  115.32827
_cell_angle_beta   115.32827
_cell_angle_gamma  90.00000
_cell_volume       645.36289
_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 0.92670 0.42670 0.28287 1.00000
  Pr2 Pr 0.64382 0.14382 0.71713 1.00000
  Pr3 Pr 0.07330 0.57330 0.71713 1.00000
  Pr4 Pr 0.14382 0.07330 0.71713 1.00000
  Pr5 Pr 0.57330 0.64382 0.71713 1.00000
  Pr6 Pr 0.85618 0.92670 0.28287 1.00000
  Pr7 Pr 0.42670 0.35618 0.28287 1.00000
  Pr8 Pr 0.35618 0.85618 0.28287 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.11890 0.38110 0.00000 1.00000
  Nd2 Nd 0.61890 0.11890 0.00000 1.00000
  Nd3 Nd 0.38110 0.88110 1.00000 1.00000
  Nd4 Nd 0.88110 0.61890 0.00000 1.00000
  Sm1 Sm 0.25000 0.25000 0.50000 1.00000
  Sm2 Sm 0.75000 0.75000 0.50000 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