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Pm2Sm12Dy5

Alexandria ALEX

Alex-ID: agm005673422 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Sm12Dy5
Alex-ID
agm005673422
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
643.35
ų
Cell a
10.1564
Å
Cell b
9.4578
Å
Cell c
7.9398
Å
α angle
89.31
°
β angle
90.00
°
γ angle
122.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm12Dy5
Pm
2.00 · 10.5%
Sm
12.00 · 63.2%
Dy
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
0.1310
eV/atom
Corrected total energy
-86.7134
eV
Raw total energy
-86.7134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.4106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

PmSm3Dy4 Pm3Sm2Dy Sm

Computed at

2023-06-26 03:52:41.806488

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: agm005673422).

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 agm005673422
data_agm005673422
_cell_length_a     10.15645
_cell_length_b     9.45785
_cell_length_c     7.93976
_cell_angle_alpha  89.30502
_cell_angle_beta   90.00000
_cell_angle_gamma  122.47505
_cell_volume       643.34811
_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 0.77170 0.00000 1.00000 1.00000
  Pm2 Pm 0.22830 1.00000 0.00000 1.00000
  Sm1 Sm 0.84247 0.68495 0.12137 1.00000
  Sm2 Sm 0.03959 0.61374 0.79455 1.00000
  Sm3 Sm 0.57415 0.61374 0.79455 1.00000
  Sm4 Sm 0.16824 0.78870 0.38980 1.00000
  Sm5 Sm 0.62046 0.78870 0.38980 1.00000
  Sm6 Sm 0.44834 0.89669 0.70988 1.00000
  Sm7 Sm 0.55166 0.10331 0.29012 1.00000
  Sm8 Sm 0.83176 0.21130 0.61020 1.00000
  Sm9 Sm 0.37954 0.21130 0.61020 1.00000
  Sm10 Sm 0.96041 0.38626 0.20545 1.00000
  Sm11 Sm 0.42585 0.38626 0.20545 1.00000
  Sm12 Sm 0.15753 0.31505 0.87863 1.00000
  Dy1 Dy 0.24643 0.49287 0.50948 1.00000
  Dy2 Dy 0.35237 0.70473 0.08353 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.64763 0.29527 0.91647 1.00000
  Dy5 Dy 0.75357 0.50713 0.49052 1.00000
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