Navigation

HEAS Data Platform · Materials Science Database

Pm5Sm5Y2

Alexandria ALEX

Alex-ID: agm005647923 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Sm5Y2
Alex-ID
agm005647923
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.64
ų
Cell a
5.1285
Å
Cell b
10.8843
Å
Cell c
8.1227
Å
α angle
98.58
°
β angle
71.60
°
γ angle
76.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Sm5Y2
Pm
5.00 · 41.7%
Sm
5.00 · 41.7%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-60.1071
eV
Raw total energy
-60.1071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
18.3031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Pm3SmY4 Pm5Y PmSm2

Computed at

2023-06-19 13:27:02.818339

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: agm005647923).

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 agm005647923
data_agm005647923
_cell_length_a     5.12847
_cell_length_b     10.88428
_cell_length_c     8.12265
_cell_angle_alpha  98.57683
_cell_angle_beta   71.59758
_cell_angle_gamma  76.37356
_cell_volume       405.64120
_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 0.50000 0.50000 1.00000
  Pm2 Pm 0.66709 0.74918 0.91664 1.00000
  Pm3 Pm 0.33329 0.00038 0.33305 1.00000
  Pm4 Pm 0.66671 0.99962 0.66695 1.00000
  Pm5 Pm 0.33291 0.25082 0.08336 1.00000
  Sm1 Sm 0.66570 0.25124 0.41736 1.00000
  Sm2 Sm 0.99934 0.25106 0.75026 1.00000
  Sm3 Sm 0.00066 0.74894 0.24974 1.00000
  Sm4 Sm 0.33430 0.74876 0.58264 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33321 0.49966 0.83392 1.00000
  Y2 Y 0.66679 0.50034 0.16608 1.00000
Get direct link