Navigation

HEAS Data Platform · Materials Science Database

Pm5Dy3Al

Alexandria ALEX

Alex-ID: agm072158485 · Space group: Cm (#8)

Basic Information

Formula
Pm5Dy3Al
Alex-ID
agm072158485
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
279.93
ų
Cell a
6.1871
Å
Cell b
6.1618
Å
Cell c
9.4719
Å
α angle
77.15
°
β angle
63.77
°
γ angle
59.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Dy3Al
Pm
5.00 · 55.6%
Dy
3.00 · 33.3%
Al
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
-0.0307
eV/atom
Corrected total energy
-41.5864
eV
Raw total energy
-41.5864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1065_spg8

Decomposition

Dy2Al Pm3Dy5 Pm

Computed at

2024-09-23 13:22:03.801753

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: agm072158485).

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 agm072158485
data_agm072158485
_cell_length_a     6.18713
_cell_length_b     6.16184
_cell_length_c     9.47192
_cell_angle_alpha  77.14961
_cell_angle_beta   63.76730
_cell_angle_gamma  59.79253
_cell_volume       279.93148
_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 0.88128 0.10166 0.63451 1.00000
  Pm2 Pm 0.08493 0.77961 0.28667 1.00000
  Pm3 Pm 0.30783 0.44181 0.95352 1.00000
  Pm4 Pm 0.76142 0.42412 0.28627 1.00000
  Pm5 Pm 0.64614 0.76286 0.95324 1.00000
  Dy1 Dy 0.44658 0.10154 0.27827 1.00000
  Dy2 Dy 0.51223 0.78370 0.62970 1.00000
  Dy3 Dy 0.19452 0.41920 0.63016 1.00000
  Al1 Al 0.98721 0.10146 0.95122 1.00000
Get direct link