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PmSm6Y

Alexandria ALEX

Alex-ID: agm005759053 · Space group: P4/mmm (#123)

Basic Information

Formula
PmSm6Y
Alex-ID
agm005759053
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
269.50
ų
Cell a
5.1163
Å
Cell b
7.2578
Å
Cell c
7.2578
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm6Y
Pm
1.00 · 12.5%
Sm
6.00 · 75.0%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
0.0170
eV/atom
Corrected total energy
-39.4184
eV
Raw total energy
-39.4184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.4129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

Sm2Y PmSm2 Sm

Computed at

2023-07-25 08:33:07.785037

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: agm005759053).

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 agm005759053
data_agm005759053
_cell_length_a     5.11625
_cell_length_b     7.25777
_cell_length_c     7.25777
_cell_angle_alpha  90.00276
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.50011
_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 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.25039 0.25039 1.00000
  Sm4 Sm 0.00000 0.74961 0.74961 1.00000
  Sm5 Sm 0.00000 0.74934 0.25066 1.00000
  Sm6 Sm 0.00000 0.25066 0.74934 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
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