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HEAS Data Platform · Materials Science Database

Pm7Sm3Dy2

Alexandria ALEX

Alex-ID: agm101338151 · Space group: R32 (#155)

Basic Information

Formula
Pm7Sm3Dy2
Alex-ID
agm101338151
Elements
3
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
408.58
ų
Cell a
6.3482
Å
Cell b
6.3482
Å
Cell c
12.2826
Å
α angle
74.96
°
β angle
105.04
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7Sm3Dy2
Pm
7.00 · 58.3%
Sm
3.00 · 25.0%
Dy
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
0.0303
eV/atom
Corrected total energy
-56.2688
eV
Raw total energy
-56.2688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
21.3313
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C7_696_spg8

Decomposition

Pm3Sm2Dy Pm3SmDy4 Pm

Computed at

2025-05-17 09:02:13

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: agm101338151).

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 agm101338151
data_agm101338151
_cell_length_a     6.34817
_cell_length_b     6.34817
_cell_length_c     12.28259
_cell_angle_alpha  74.96419
_cell_angle_beta   105.03581
_cell_angle_gamma  120.10129
_cell_volume       408.58218
_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 0.50104 0.50104 0.50000 1.00000
  Pm2 Pm 0.08009 0.25089 0.24746 1.00000
  Pm3 Pm 0.41768 0.91766 0.24739 1.00000
  Pm4 Pm 0.74680 0.58001 0.24749 1.00000
  Pm5 Pm 0.91766 0.41768 0.75261 1.00000
  Pm6 Pm 0.58001 0.74680 0.75251 1.00000
  Pm7 Pm 0.25089 0.08009 0.75254 1.00000
  Sm1 Sm 0.00056 0.00056 0.00000 1.00000
  Sm2 Sm 0.16742 0.83462 0.49917 1.00000
  Sm3 Sm 0.83462 0.16742 0.50083 1.00000
  Dy1 Dy 0.33432 0.66723 0.00054 1.00000
  Dy2 Dy 0.66723 0.33432 0.99946 1.00000
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