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Pr2Sm3Y7

Alexandria ALEX

Alex-ID: agm005602373 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2Sm3Y7
Alex-ID
agm005602373
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
408.82
ų
Cell a
3.6353
Å
Cell b
5.9200
Å
Cell c
19.2254
Å
α angle
98.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm3Y7
Pr
2.00 · 16.7%
Sm
3.00 · 25.0%
Y
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1709
eV/atom
Formation energy
0.1621
eV/atom
Corrected total energy
-67.0345
eV
Raw total energy
-67.0345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
20.5961
Total magnetisation
0.0075
μB

Additional Information

Prototype ID

A2B3C7_118_spg65

Decomposition

Sm2Y PrSmY4 PrSm4

Computed at

2023-06-13 18:35:09.848745

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: agm005602373).

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 agm005602373
data_agm005602373
_cell_length_a     3.63532
_cell_length_b     5.92002
_cell_length_c     19.22542
_cell_angle_alpha  98.85651
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.82010
_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 0.00000 0.82496 0.64992 1.00000
  Pr2 Pr 0.00000 0.17504 0.35008 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.64886 0.29771 1.00000
  Sm3 Sm 0.50000 0.35114 0.70229 1.00000
  Y1 Y 0.00000 0.42765 0.85530 1.00000
  Y2 Y 0.00000 0.72848 0.45696 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.00000 0.57235 0.14470 1.00000
  Y5 Y 0.50000 0.08751 0.17502 1.00000
  Y6 Y 0.50000 0.91249 0.82498 1.00000
  Y7 Y 0.00000 0.27152 0.54304 1.00000
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