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Pr4Sm4Y3

Alexandria ALEX

Alex-ID: agm008926344 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Sm4Y3
Alex-ID
agm008926344
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.30
ų
Cell a
6.2928
Å
Cell b
6.2928
Å
Cell c
17.1083
Å
α angle
90.01
°
β angle
90.01
°
γ angle
33.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sm4Y3
Pr
4.00 · 36.4%
Sm
4.00 · 36.4%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
0.0163
eV/atom
Corrected total energy
-57.2401
eV
Raw total energy
-57.2401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_54_spg12

Decomposition

PrSm4 Pr PrY2

Computed at

2024-05-13 08:20:11.236131

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: agm008926344).

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 agm008926344
data_agm008926344
_cell_length_a     6.29282
_cell_length_b     6.29282
_cell_length_c     17.10833
_cell_angle_alpha  90.00583
_cell_angle_beta   90.00583
_cell_angle_gamma  33.74133
_cell_volume       376.30400
_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 0.72736 0.72736 0.59124 1.00000
  Pr2 Pr 0.27264 0.27264 0.40876 1.00000
  Pr3 Pr 0.09091 0.09091 0.13671 1.00000
  Pr4 Pr 0.90909 0.90909 0.86329 1.00000
  Sm1 Sm 0.45506 0.45506 0.68202 1.00000
  Sm2 Sm 0.36297 0.36297 0.04570 1.00000
  Sm3 Sm 0.63703 0.63703 0.95430 1.00000
  Sm4 Sm 0.54494 0.54494 0.31798 1.00000
  Y1 Y 0.18097 0.18097 0.77253 1.00000
  Y2 Y 0.81903 0.81903 0.22747 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
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