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Pm5(SmDy)2

Alexandria ALEX

Alex-ID: agm009579754 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(SmDy)2
Alex-ID
agm009579754
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.70
ų
Cell a
9.6592
Å
Cell b
9.6592
Å
Cell c
9.7057
Å
α angle
64.88
°
β angle
115.12
°
γ angle
158.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(SmDy)2
Pm
5.00 · 55.6%
Sm
2.00 · 22.2%
Dy
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
0.0024
eV/atom
Corrected total energy
-42.3857
eV
Raw total energy
-42.3857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_220_spg12

Decomposition

Pm3Sm2Dy Pm3SmDy4 Pm

Computed at

2025-03-07 05:44:52

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: agm009579754).

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 agm009579754
data_agm009579754
_cell_length_a     9.65919
_cell_length_b     9.65919
_cell_length_c     9.70573
_cell_angle_alpha  64.88158
_cell_angle_beta   115.11842
_cell_angle_gamma  158.24164
_cell_volume       302.69834
_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 0.33432 0.66568 0.00334 1.00000
  Pm2 Pm 0.66568 0.33432 0.99666 1.00000
  Pm3 Pm 0.18440 0.81560 0.33222 1.00000
  Pm4 Pm 0.81560 0.18440 0.66778 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.14677 0.85323 0.66415 1.00000
  Sm2 Sm 0.85323 0.14677 0.33585 1.00000
  Dy1 Dy 0.48236 0.51764 0.66660 1.00000
  Dy2 Dy 0.51764 0.48236 0.33340 1.00000
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