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Pm3Dy2

Alexandria ALEX

Alex-ID: agm007941585 · Space group: R-3m (#166)

Basic Information

Formula
Pm3Dy2
Alex-ID
agm007941585
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.06
ų
Cell a
14.8381
Å
Cell b
14.8381
Å
Cell c
14.8381
Å
α angle
13.99
°
β angle
13.99
°
γ angle
13.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy2
Pm
3.00 · 60.0%
Dy
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
0.0118
eV/atom
Corrected total energy
-23.4005
eV
Raw total energy
-23.4005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

Pm3Dy5 Pm

Computed at

2024-05-15 08:14:10.932304

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: agm007941585).

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 agm007941585
data_agm007941585
_cell_length_a     14.83806
_cell_length_b     14.83806
_cell_length_c     14.83806
_cell_angle_alpha  13.98523
_cell_angle_beta   13.98523
_cell_angle_gamma  13.98523
_cell_volume       166.05977
_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 0.09892 0.09892 0.09892 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.90108 0.90108 0.90108 1.00000
  Dy1 Dy 0.30085 0.30085 0.30085 1.00000
  Dy2 Dy 0.69915 0.69915 0.69915 1.00000
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