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Pm5(SmDy)3

Alexandria ALEX

Alex-ID: agm008366146 · Space group: P1 (#1)

Basic Information

Formula
Pm5(SmDy)3
Alex-ID
agm008366146
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
367.07
ų
Cell a
6.2493
Å
Cell b
8.0890
Å
Cell c
8.0874
Å
α angle
107.39
°
β angle
104.99
°
γ angle
97.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(SmDy)3
Pm
5.00 · 45.5%
Sm
3.00 · 27.3%
Dy
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
0.0172
eV/atom
Corrected total energy
-51.5461
eV
Raw total energy
-51.5461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_86_spg1

Decomposition

PmSm3Dy4 Pm3Sm2Dy Pm3SmDy4

Computed at

2024-05-05 06:18:40.067969

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: agm008366146).

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 agm008366146
data_agm008366146
_cell_length_a     6.24927
_cell_length_b     8.08897
_cell_length_c     8.08736
_cell_angle_alpha  107.39194
_cell_angle_beta   104.99450
_cell_angle_gamma  97.54355
_cell_volume       367.06592
_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 0.90895 0.36349 0.72761 1.00000
  Pm2 Pm 0.27308 0.63671 0.18122 1.00000
  Pm3 Pm 0.81919 0.54451 0.36368 1.00000
  Pm4 Pm 0.63640 0.90940 0.63682 1.00000
  Pm5 Pm 0.72672 0.72957 0.99997 1.00000
  Sm1 Sm 0.36345 0.45319 0.54484 1.00000
  Sm2 Sm 0.45431 0.27045 0.90989 1.00000
  Sm3 Sm 0.09092 0.00115 0.45397 1.00000
  Dy1 Dy 0.18144 0.82006 0.81923 1.00000
  Dy2 Dy 0.54506 0.09082 0.27131 1.00000
  Dy3 Dy 0.00049 0.18065 0.09145 1.00000
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