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Pm12Sm2Y5

Alexandria ALEX

Alex-ID: agm005648061 · Space group: C2/m (#12)

Basic Information

Formula
Pm12Sm2Y5
Alex-ID
agm005648061
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
665.36
ų
Cell a
10.1371
Å
Cell b
9.5709
Å
Cell c
11.4626
Å
α angle
53.03
°
β angle
90.00
°
γ angle
121.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Sm2Y5
Pm
12.00 · 63.2%
Sm
2.00 · 10.5%
Y
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
0.0997
eV/atom
Corrected total energy
-96.8758
eV
Raw total energy
-96.8758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.0549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_299_spg12

Decomposition

Pm3SmY4 Pm5Y PmSm2

Computed at

2023-06-26 16:19:52.669098

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: agm005648061).

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 agm005648061
data_agm005648061
_cell_length_a     10.13708
_cell_length_b     9.57094
_cell_length_c     11.46260
_cell_angle_alpha  53.03412
_cell_angle_beta   90.00000
_cell_angle_gamma  121.97680
_cell_volume       665.35939
_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 0.09697 0.19393 0.10551 1.00000
  Pm2 Pm 0.05289 0.60125 0.79984 1.00000
  Pm3 Pm 0.54836 0.60125 0.79984 1.00000
  Pm4 Pm 0.14910 0.79622 0.40098 1.00000
  Pm5 Pm 0.64712 0.79622 0.40098 1.00000
  Pm6 Pm 0.39598 0.79196 0.90934 1.00000
  Pm7 Pm 0.60402 0.20804 0.09066 1.00000
  Pm8 Pm 0.85090 0.20378 0.59902 1.00000
  Pm9 Pm 0.35288 0.20378 0.59902 1.00000
  Pm10 Pm 0.94711 0.39875 0.20016 1.00000
  Pm11 Pm 0.45164 0.39875 0.20016 1.00000
  Pm12 Pm 0.90303 0.80607 0.89449 1.00000
  Sm1 Sm 0.75002 0.00000 0.00000 1.00000
  Sm2 Sm 0.24998 0.00000 0.00000 1.00000
  Y1 Y 0.19407 0.38815 0.70216 1.00000
  Y2 Y 0.29762 0.59523 0.30014 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.70238 0.40477 0.69986 1.00000
  Y5 Y 0.80593 0.61185 0.29784 1.00000
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