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Pm4Sm3Dy8

Alexandria ALEX

Alex-ID: agm005706868 · Space group: R-3m (#166)

Basic Information

Formula
Pm4Sm3Dy8
Alex-ID
agm005706868
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
501.85
ų
Cell a
6.9888
Å
Cell b
6.9888
Å
Cell c
12.5314
Å
α angle
73.81
°
β angle
73.81
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Sm3Dy8
Pm
4.00 · 26.7%
Sm
3.00 · 20.0%
Dy
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
0.1311
eV/atom
Corrected total energy
-68.0371
eV
Raw total energy
-68.0371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5161
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

PmSm3Dy4 SmDy5 Pm3SmDy4

Computed at

2023-06-29 18:35:26.048216

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: agm005706868).

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 agm005706868
data_agm005706868
_cell_length_a     6.98884
_cell_length_b     6.98884
_cell_length_c     12.53138
_cell_angle_alpha  73.80803
_cell_angle_beta   73.80802
_cell_angle_gamma  59.99998
_cell_volume       501.84648
_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
  Pm2 Pm 0.33636 0.33636 0.99092 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.66364 0.66364 0.00908 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.24563 0.24563 0.26313 1.00000
  Dy2 Dy 0.24853 0.75028 0.25093 1.00000
  Dy3 Dy 0.75027 0.75027 0.25093 1.00000
  Dy4 Dy 0.75028 0.24853 0.25093 1.00000
  Dy5 Dy 0.75437 0.75437 0.73687 1.00000
  Dy6 Dy 0.75147 0.24972 0.74907 1.00000
  Dy7 Dy 0.24973 0.24973 0.74907 1.00000
  Dy8 Dy 0.24972 0.75147 0.74907 1.00000
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