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Pm5Dy8Sc

Alexandria ALEX

Alex-ID: agm006107302 · Space group: I-4 (#82)

Basic Information

Formula
Pm5Dy8Sc
Alex-ID
agm006107302
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
459.43
ų
Cell a
8.4211
Å
Cell b
8.4257
Å
Cell c
8.4211
Å
α angle
110.73
°
β angle
106.94
°
γ angle
110.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Dy8Sc
Pm
5.00 · 35.7%
Dy
8.00 · 57.1%
Sc
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2578
eV/atom
Formation energy
0.2524
eV/atom
Corrected total energy
-63.3805
eV
Raw total energy
-63.3805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0331
eV
DOS at Fermi level
19.3289
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB5C8_147_spg82

Decomposition

Pm3Dy5 Pm Sc

Computed at

2023-08-11 06:59:35.082552

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: agm006107302).

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 agm006107302
data_agm006107302
_cell_length_a     8.42109
_cell_length_b     8.42572
_cell_length_c     8.42110
_cell_angle_alpha  110.72765
_cell_angle_beta   106.93676
_cell_angle_gamma  110.75474
_cell_volume       459.42934
_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 0.02755 0.31932 0.13287 1.00000
  Pm2 Pm 0.86699 0.89451 0.18616 1.00000
  Pm3 Pm 0.81355 0.68068 0.70822 1.00000
  Pm4 Pm 0.50004 0.00000 0.50004 1.00000
  Pm5 Pm 0.29164 0.10549 0.97248 1.00000
  Dy1 Dy 0.16880 0.73141 0.06931 1.00000
  Dy2 Dy 0.93083 0.09920 0.66177 1.00000
  Dy3 Dy 0.73512 0.25752 0.33898 1.00000
  Dy4 Dy 0.66110 0.39612 0.91850 1.00000
  Dy5 Dy 0.52238 0.60388 0.26497 1.00000
  Dy6 Dy 0.56258 0.90080 0.83163 1.00000
  Dy7 Dy 0.33789 0.26859 0.43739 1.00000
  Dy8 Dy 0.08146 0.74248 0.47760 1.00000
  Sc1 Sc 0.25007 0.50000 0.75007 1.00000
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