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Pm2Dy6Si

Alexandria ALEX

Alex-ID: agm097676151 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm2Dy6Si
Alex-ID
agm097676151
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
296.39
ų
Cell a
5.4127
Å
Cell b
5.4127
Å
Cell c
10.1164
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy6Si
Pm
2.00 · 22.2%
Dy
6.00 · 66.7%
Si
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2198
eV/atom
Formation energy
0.0136
eV/atom
Corrected total energy
-42.4245
eV
Raw total energy
-42.4245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
14.1680
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Pm2Dy7 Pm3Dy5 Dy5Si3

Computed at

2025-04-07 06:08:52

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: agm097676151).

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 agm097676151
data_agm097676151
_cell_length_a     5.41271
_cell_length_b     5.41271
_cell_length_c     10.11642
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.38543
_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 0.00000 0.72547 1.00000
  Pm2 Pm 0.00000 0.00000 0.27453 1.00000
  Dy1 Dy 0.50000 0.50000 0.72455 1.00000
  Dy2 Dy 0.50000 0.50000 0.27545 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.50000 0.50000 1.00000
  Dy5 Dy 0.50000 0.00000 0.00000 1.00000
  Dy6 Dy 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
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