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PmSm7Dy4

Alexandria ALEX

Alex-ID: agm003670116 · Space group: C2/m (#12)

Basic Information

Formula
PmSm7Dy4
Alex-ID
agm003670116
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.51
ų
Cell a
5.9654
Å
Cell b
9.7350
Å
Cell c
8.5938
Å
α angle
61.28
°
β angle
69.69
°
γ angle
72.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm7Dy4
Pm
1.00 · 8.3%
Sm
7.00 · 58.3%
Dy
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2189
eV/atom
Formation energy
0.2153
eV/atom
Corrected total energy
-53.6465
eV
Raw total energy
-53.6465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8531
Total magnetisation
0.1298
μB

Additional Information

Prototype ID

AB4C7_93_spg12

Decomposition

PmSm3Dy4 Sm

Computed at

2022-04-20 13:13:02.927627

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: agm003670116).

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 agm003670116
data_agm003670116
_cell_length_a     5.96540
_cell_length_b     9.73504
_cell_length_c     8.59377
_cell_angle_alpha  61.27961
_cell_angle_beta   69.69136
_cell_angle_gamma  72.15830
_cell_volume       404.50791
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.78557 0.88176 0.54709 1.00000
  Sm2 Sm 0.21443 0.11824 0.45291 1.00000
  Sm3 Sm 0.08414 0.55270 0.27903 1.00000
  Sm4 Sm 0.91586 0.44730 0.72097 1.00000
  Sm5 Sm 0.21034 0.76554 0.81378 1.00000
  Sm6 Sm 0.50000 0.00000 0.00000 1.00000
  Sm7 Sm 0.78966 0.23446 0.18622 1.00000
  Dy1 Dy 0.57244 0.30172 0.55340 1.00000
  Dy2 Dy 0.42756 0.69828 0.44660 1.00000
  Dy3 Dy 0.67119 0.61360 0.04402 1.00000
  Dy4 Dy 0.32881 0.38640 0.95598 1.00000
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