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Pm3Dy6Sc

Alexandria ALEX

Alex-ID: agm005996255 · Space group: R-3 (#148)

Basic Information

Formula
Pm3Dy6Sc
Alex-ID
agm005996255
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
321.52
ų
Cell a
9.8267
Å
Cell b
9.8267
Å
Cell c
6.8534
Å
α angle
44.20
°
β angle
44.20
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy6Sc
Pm
3.00 · 30.0%
Dy
6.00 · 60.0%
Sc
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2517
eV/atom
Formation energy
0.2468
eV/atom
Corrected total energy
-45.7381
eV
Raw total energy
-45.7380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
20.3865
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

AB3C6_299_spg146

Decomposition

Pm2Dy7 Pm3Dy5 Sc

Computed at

2023-09-21 14:14:33

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: agm005996255).

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 agm005996255
data_agm005996255
_cell_length_a     9.82671
_cell_length_b     9.82671
_cell_length_c     6.85342
_cell_angle_alpha  44.19926
_cell_angle_beta   44.19926
_cell_angle_gamma  60.00000
_cell_volume       321.51698
_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 0.35053 0.35053 0.94839 1.00000
  Pm2 Pm 0.60409 0.60409 0.18773 1.00000
  Pm3 Pm 0.09624 0.09624 0.71128 1.00000
  Dy1 Dy 0.92835 0.60657 0.20226 1.00000
  Dy2 Dy 0.26281 0.92835 0.20226 1.00000
  Dy3 Dy 0.60657 0.26281 0.20226 1.00000
  Dy4 Dy 0.09281 0.43688 0.69885 1.00000
  Dy5 Dy 0.77146 0.09281 0.69885 1.00000
  Dy6 Dy 0.43688 0.77146 0.69885 1.00000
  Sc1 Sc 0.85025 0.85025 0.44924 1.00000
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