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Pm8Dy2Y3

Alexandria ALEX

Alex-ID: agm005605053 · Space group: P-1 (#2)

Basic Information

Formula
Pm8Dy2Y3
Alex-ID
agm005605053
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
438.38
ų
Cell a
12.0413
Å
Cell b
6.1670
Å
Cell c
6.8785
Å
α angle
117.46
°
β angle
99.83
°
γ angle
75.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Dy2Y3
Pm
8.00 · 61.5%
Dy
2.00 · 15.4%
Y
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
0.0646
eV/atom
Corrected total energy
-65.7612
eV
Raw total energy
-65.7612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_583_spg2

Decomposition

Pm5Y Pm3Dy5 PmY2

Computed at

2023-06-16 17:15:53.592219

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: agm005605053).

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 agm005605053
data_agm005605053
_cell_length_a     12.04128
_cell_length_b     6.16695
_cell_length_c     6.87850
_cell_angle_alpha  117.45509
_cell_angle_beta   99.82628
_cell_angle_gamma  75.77340
_cell_volume       438.37690
_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 0.11548 0.45897 0.68568 1.00000
  Pm2 Pm 0.88452 0.54103 0.31432 1.00000
  Pm3 Pm 0.26311 0.87257 0.62334 1.00000
  Pm4 Pm 0.73689 0.12743 0.37666 1.00000
  Pm5 Pm 0.32739 0.70609 0.09084 1.00000
  Pm6 Pm 0.19754 0.31445 0.16456 1.00000
  Pm7 Pm 0.80246 0.68555 0.83544 1.00000
  Pm8 Pm 0.67261 0.29391 0.90916 1.00000
  Dy1 Dy 0.57385 0.70355 0.43211 1.00000
  Dy2 Dy 0.42615 0.29645 0.56789 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.96581 0.08386 0.77404 1.00000
  Y3 Y 0.03419 0.91614 0.22596 1.00000
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