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Pm3Sm3Y2

Alexandria ALEX

Alex-ID: agm010044374 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Pm3Sm3Y2
Alex-ID
agm010044374
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
268.98
ų
Cell a
10.8510
Å
Cell b
10.8510
Å
Cell c
10.8510
Å
α angle
152.66
°
β angle
152.66
°
γ angle
39.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sm3Y2
Pm
3.00 · 37.5%
Sm
3.00 · 37.5%
Y
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
0.0160
eV/atom
Corrected total energy
-41.2203
eV
Raw total energy
-41.2203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
10.8926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_146_spg71

Decomposition

Pm3SmY4 Pm5Y PmSm2

Computed at

2024-05-28 00:43:11.484451

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: agm010044374).

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 agm010044374
data_agm010044374
_cell_length_a     10.85104
_cell_length_b     10.85104
_cell_length_c     10.85104
_cell_angle_alpha  152.66079
_cell_angle_beta   152.66380
_cell_angle_gamma  39.04692
_cell_volume       268.98086
_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 0.87453 0.87453 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.12547 0.12547 0.00000 1.00000
  Sm1 Sm 0.37429 0.37429 0.00000 1.00000
  Sm2 Sm 0.62571 0.62571 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.74991 0.24991 0.50000 1.00000
  Y2 Y 0.25009 0.75009 0.50000 1.00000
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