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Pm2Dy5Sc4

Alexandria ALEX

Alex-ID: agm005678073 · Space group: P2/m (#10)

Basic Information

Formula
Pm2Dy5Sc4
Alex-ID
agm005678073
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
328.22
ų
Cell a
3.4699
Å
Cell b
8.4054
Å
Cell c
11.3505
Å
α angle
82.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy5Sc4
Pm
2.00 · 18.2%
Dy
5.00 · 45.5%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
0.1271
eV/atom
Corrected total energy
-56.4475
eV
Raw total energy
-56.4475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
19.0795
Total magnetisation
0.6078
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Pm2Dy7 Pm3Dy5 Sc

Computed at

2023-06-22 13:27:51.172380

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: agm005678073).

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 agm005678073
data_agm005678073
_cell_length_a     3.46989
_cell_length_b     8.40536
_cell_length_c     11.35051
_cell_angle_alpha  82.51557
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       328.22445
_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 0.95104 0.63910 1.00000
  Pm2 Pm 0.00000 0.04896 0.36090 1.00000
  Dy1 Dy 0.00000 0.44942 0.30087 1.00000
  Dy2 Dy 0.00000 0.83956 0.13774 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.16044 0.86226 1.00000
  Dy5 Dy 0.00000 0.55058 0.69913 1.00000
  Sc1 Sc 0.50000 0.29863 0.54725 1.00000
  Sc2 Sc 0.50000 0.81276 0.88117 1.00000
  Sc3 Sc 0.50000 0.70137 0.45275 1.00000
  Sc4 Sc 0.50000 0.18724 0.11883 1.00000
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