Navigation

HEAS Data Platform · Materials Science Database

Pm5Sm4Y3

Alexandria ALEX

Alex-ID: agm005694344 · Space group: P-1 (#2)

Basic Information

Formula
Pm5Sm4Y3
Alex-ID
agm005694344
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
403.49
ų
Cell a
7.2417
Å
Cell b
11.4588
Å
Cell c
13.0662
Å
α angle
151.29
°
β angle
56.41
°
γ angle
129.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Sm4Y3
Pm
5.00 · 41.7%
Sm
4.00 · 33.3%
Y
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
0.0136
eV/atom
Corrected total energy
-61.8731
eV
Raw total energy
-61.8731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
16.1905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Pm3SmY4 Pm5Y PmSm2

Computed at

2023-06-29 13:38:40.678046

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: agm005694344).

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 agm005694344
data_agm005694344
_cell_length_a     7.24173
_cell_length_b     11.45880
_cell_length_c     13.06618
_cell_angle_alpha  151.28715
_cell_angle_beta   56.41450
_cell_angle_gamma  129.22968
_cell_volume       403.49166
_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 0.33266 0.66624 0.83304 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.75043 0.49988 0.99948 1.00000
  Pm4 Pm 0.24957 0.50012 0.00052 1.00000
  Pm5 Pm 0.66734 0.33376 0.16696 1.00000
  Sm1 Sm 0.91610 0.83259 0.66651 1.00000
  Sm2 Sm 0.83307 0.66757 0.83442 1.00000
  Sm3 Sm 0.16693 0.33243 0.16558 1.00000
  Sm4 Sm 0.08390 0.16741 0.33349 1.00000
  Y1 Y 0.58351 0.16737 0.33341 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.41649 0.83263 0.66659 1.00000
Get direct link