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Pm2Sm5Y2

Alexandria ALEX

Alex-ID: agm009387900 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Sm5Y2
Alex-ID
agm009387900
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.89
ų
Cell a
9.6579
Å
Cell b
9.6579
Å
Cell c
9.7111
Å
α angle
64.89
°
β angle
64.89
°
γ angle
21.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm5Y2
Pm
2.00 · 22.2%
Sm
5.00 · 55.6%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
0.0028
eV/atom
Corrected total energy
-46.0197
eV
Raw total energy
-46.0197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_207_spg12

Decomposition

Pm3SmY4 Sm2Y PmSm2

Computed at

2024-05-15 23:26:10.662249

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: agm009387900).

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 agm009387900
data_agm009387900
_cell_length_a     9.65791
_cell_length_b     9.65791
_cell_length_c     9.71114
_cell_angle_alpha  64.88569
_cell_angle_beta   64.88569
_cell_angle_gamma  21.76534
_cell_volume       302.88890
_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 0.81513 0.81513 0.83178 1.00000
  Pm2 Pm 0.18487 0.18487 0.16822 1.00000
  Sm1 Sm 0.66570 0.66570 0.50294 1.00000
  Sm2 Sm 0.33430 0.33430 0.49706 1.00000
  Sm3 Sm 0.85243 0.85243 0.16578 1.00000
  Sm4 Sm 0.14757 0.14757 0.83422 1.00000
  Sm5 Sm 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.48210 0.48210 0.83316 1.00000
  Y2 Y 0.51790 0.51790 0.16684 1.00000
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