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Pm2Dy5Sc4

Alexandria ALEX

Alex-ID: agm003363261 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Dy5Sc4
Alex-ID
agm003363261
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.72
ų
Cell a
6.6088
Å
Cell b
6.8266
Å
Cell c
8.9586
Å
α angle
79.41
°
β angle
68.36
°
γ angle
61.05
°

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
0.1882
eV/atom
Formation energy
0.1851
eV/atom
Corrected total energy
-55.8102
eV
Raw total energy
-55.8102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7839
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_149_spg12

Decomposition

Pm2Dy7 Pm3Dy5 Sc

Computed at

2022-02-05 14:38:29.304236

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: agm003363261).

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 agm003363261
data_agm003363261
_cell_length_a     6.60875
_cell_length_b     6.82655
_cell_length_c     8.95860
_cell_angle_alpha  79.41459
_cell_angle_beta   68.35530
_cell_angle_gamma  61.04989
_cell_volume       328.71924
_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 0.31419 0.61437 0.75725 1.00000
  Pm2 Pm 0.68581 0.38563 0.24275 1.00000
  Dy1 Dy 0.23907 0.15419 0.83143 1.00000
  Dy2 Dy 0.76093 0.84581 0.16857 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Dy4 Dy 0.77531 0.15419 0.83143 1.00000
  Dy5 Dy 0.22469 0.84581 0.16857 1.00000
  Sc1 Sc 0.27878 0.97070 0.47174 1.00000
  Sc2 Sc 0.72122 0.02930 0.52826 1.00000
  Sc3 Sc 0.72885 0.67512 0.86718 1.00000
  Sc4 Sc 0.27115 0.32488 0.13282 1.00000
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