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Pm2Sm15Dy2

Alexandria ALEX

Alex-ID: agm005550009 · Space group: R-3m (#166)

Basic Information

Formula
Pm2Sm15Dy2
Alex-ID
agm005550009
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
657.99
ų
Cell a
8.8640
Å
Cell b
8.8640
Å
Cell c
8.8640
Å
α angle
78.26
°
β angle
78.26
°
γ angle
78.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm15Dy2
Pm
2.00 · 10.5%
Sm
15.00 · 78.9%
Dy
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2834
eV/atom
Formation energy
0.2817
eV/atom
Corrected total energy
-84.2090
eV
Raw total energy
-84.2090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.4592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C15_9_spg166

Decomposition

PmSm3Dy4 Pm3Sm2Dy Sm

Computed at

2023-06-02 06:47:14.812430

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: agm005550009).

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 agm005550009
data_agm005550009
_cell_length_a     8.86404
_cell_length_b     8.86404
_cell_length_c     8.86404
_cell_angle_alpha  78.25692
_cell_angle_beta   78.25693
_cell_angle_gamma  78.25692
_cell_volume       657.99483
_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 0.90882 0.90882 0.90882 1.00000
  Pm2 Pm 0.09118 0.09118 0.09118 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Sm4 Sm 0.29899 1.00000 0.70101 1.00000
  Sm5 Sm 0.70101 0.29899 0.00000 1.00000
  Sm6 Sm 0.00000 0.70101 0.29899 1.00000
  Sm7 Sm 0.29899 0.70101 1.00000 1.00000
  Sm8 Sm 1.00000 0.29899 0.70101 1.00000
  Sm9 Sm 0.70101 0.00000 0.29899 1.00000
  Sm10 Sm 0.38037 0.84484 0.38037 1.00000
  Sm11 Sm 0.38037 0.38037 0.84484 1.00000
  Sm12 Sm 0.84484 0.38037 0.38037 1.00000
  Sm13 Sm 0.61963 0.15516 0.61963 1.00000
  Sm14 Sm 0.61963 0.61963 0.15516 1.00000
  Sm15 Sm 0.15516 0.61963 0.61963 1.00000
  Dy1 Dy 0.68363 0.68363 0.68363 1.00000
  Dy2 Dy 0.31637 0.31637 0.31637 1.00000
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