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HEAS Data Platform · Materials Science Database

Pm3Sm3Y5

Alexandria ALEX

Alex-ID: agm005681572 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Pm3Sm3Y5
Alex-ID
agm005681572
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
449.37
ų
Cell a
5.4327
Å
Cell b
9.7730
Å
Cell c
9.7730
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sm3Y5
Pm
3.00 · 27.3%
Sm
3.00 · 27.3%
Y
5.00 · 45.5%

Energy & Stability

Energy above hull
0.7762
eV/atom
Formation energy
0.7687
eV/atom
Corrected total energy
-52.2822
eV
Raw total energy
-52.2822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7518
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A3B3C5_59_spg189

Decomposition

Pm3SmY4 Sm2Y

Computed at

2023-06-23 01:28:58.745853

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: agm005681572).

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 agm005681572
data_agm005681572
_cell_length_a     5.43274
_cell_length_b     9.77302
_cell_length_c     9.77302
_cell_angle_alpha  119.99998
_cell_angle_beta   89.99996
_cell_angle_gamma  89.99972
_cell_volume       449.37349
_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 0.00000 0.57849 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.57849 1.00000
  Pm3 Pm 1.00000 0.42151 0.42151 1.00000
  Sm1 Sm 0.50000 0.73315 1.00000 1.00000
  Sm2 Sm 0.50000 0.26685 0.26685 1.00000
  Sm3 Sm 0.50000 1.00000 0.73315 1.00000
  Y1 Y 0.50000 0.66667 0.33333 1.00000
  Y2 Y 0.50000 0.33333 0.66667 1.00000
  Y3 Y 0.50000 0.36516 1.00000 1.00000
  Y4 Y 0.50000 0.63484 0.63484 1.00000
  Y5 Y 0.50000 1.00000 0.36516 1.00000
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