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Pm2Sm3Y4

Alexandria ALEX

Alex-ID: agm005587366 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Sm3Y4
Alex-ID
agm005587366
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.54
ų
Cell a
4.7418
Å
Cell b
6.2128
Å
Cell c
12.5251
Å
α angle
67.89
°
β angle
79.09
°
γ angle
67.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm3Y4
Pm
2.00 · 22.2%
Sm
3.00 · 33.3%
Y
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2164
eV/atom
Formation energy
0.2092
eV/atom
Corrected total energy
-47.6408
eV
Raw total energy
-47.6408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_606_spg12

Decomposition

Pm2SmY6 Pm3SmY4 Sm2Y

Computed at

2023-06-29 07:46:08.247908

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: agm005587366).

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 agm005587366
data_agm005587366
_cell_length_a     4.74178
_cell_length_b     6.21283
_cell_length_c     12.52510
_cell_angle_alpha  67.89146
_cell_angle_beta   79.08837
_cell_angle_gamma  67.56630
_cell_volume       315.53662
_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
  Pm1 Pm 0.84622 0.72777 0.57981 1.00000
  Pm2 Pm 0.15378 0.27223 0.42019 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.57542 0.63694 0.21219 1.00000
  Sm3 Sm 0.42458 0.36306 0.78781 1.00000
  Y1 Y 0.86230 0.99024 0.28515 1.00000
  Y2 Y 0.13770 0.00976 0.71485 1.00000
  Y3 Y 0.71582 0.66677 0.90157 1.00000
  Y4 Y 0.28418 0.33323 0.09843 1.00000
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