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PmDy5Al2

Alexandria ALEX

Alex-ID: agm003480909 · Space group: Immm (#71)

Basic Information

Formula
PmDy5Al2
Alex-ID
agm003480909
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
228.14
ų
Cell a
3.5742
Å
Cell b
8.2619
Å
Cell c
8.2619
Å
α angle
76.60
°
β angle
77.51
°
γ angle
77.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy5Al2
Pm
1.00 · 12.5%
Dy
5.00 · 62.5%
Al
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
-0.0923
eV/atom
Corrected total energy
-35.9985
eV
Raw total energy
-35.9985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
12.0213
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

AB2C5_188_spg71

Decomposition

Dy2Al Pm3Dy5 Pm

Computed at

2022-02-20 08:37:43.757673

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: agm003480909).

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 agm003480909
data_agm003480909
_cell_length_a     3.57418
_cell_length_b     8.26192
_cell_length_c     8.26192
_cell_angle_alpha  76.60038
_cell_angle_beta   77.50794
_cell_angle_gamma  77.50794
_cell_volume       228.13648
_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 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.63792 0.58642 0.13773 1.00000
  Dy3 Dy 0.36208 0.41358 0.86227 1.00000
  Dy4 Dy 0.36208 0.86227 0.41358 1.00000
  Dy5 Dy 0.63792 0.13773 0.58642 1.00000
  Al1 Al 0.74042 0.75958 0.75958 1.00000
  Al2 Al 0.25958 0.24042 0.24042 1.00000
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