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Pr4NdSm2Y

Alexandria ALEX

Alex-ID: agm017882640 · Space group: C2/m (#12)

Basic Information

Formula
Pr4NdSm2Y
Alex-ID
agm017882640
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
559.29
ų
Cell a
7.3449
Å
Cell b
7.3449
Å
Cell c
12.6874
Å
α angle
73.20
°
β angle
106.80
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4NdSm2Y
Pr
8.00 · 50.0%
Nd
2.00 · 12.5%
Sm
4.00 · 25.0%
Y
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
0.0121
eV/atom
Corrected total energy
-79.4423
eV
Raw total energy
-79.4423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
20.7875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_837_spg2

Decomposition

Pr3NdY4 Pr3Nd3Y2 PrSm4 Pr

Computed at

2025-04-01 23:36:27

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: agm017882640).

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 agm017882640
data_agm017882640
_cell_length_a     7.34486
_cell_length_b     7.34486
_cell_length_c     12.68736
_cell_angle_alpha  73.20002
_cell_angle_beta   106.79998
_cell_angle_gamma  119.89848
_cell_volume       559.29456
_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 0.25010 0.24987 0.25061 1.00000
  Pr2 Pr 0.25005 0.74995 0.25112 1.00000
  Pr3 Pr 0.74995 0.25005 0.74888 1.00000
  Pr4 Pr 0.74990 0.75013 0.74939 1.00000
  Pr5 Pr 0.75004 0.24996 0.25109 1.00000
  Pr6 Pr 0.24987 0.25010 0.74939 1.00000
  Pr7 Pr 0.75013 0.74990 0.25061 1.00000
  Pr8 Pr 0.24996 0.75004 0.74891 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.50000 0.00000 0.50000 1.00000
  Sm4 Sm 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
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