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Pm3Dy4Y5

Alexandria ALEX

Alex-ID: agm005695250 · Space group: P-1 (#2)

Basic Information

Formula
Pm3Dy4Y5
Alex-ID
agm005695250
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
389.28
ų
Cell a
7.1627
Å
Cell b
11.3254
Å
Cell c
12.9073
Å
α angle
151.30
°
β angle
56.37
°
γ angle
129.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy4Y5
Pm
3.00 · 25.0%
Dy
4.00 · 33.3%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
0.0177
eV/atom
Corrected total energy
-64.7697
eV
Raw total energy
-64.7697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
16.1565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Pm2Dy7 Pm2DyY6 PmY2

Computed at

2023-06-29 14:06:27.338285

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: agm005695250).

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 agm005695250
data_agm005695250
_cell_length_a     7.16270
_cell_length_b     11.32539
_cell_length_c     12.90732
_cell_angle_alpha  151.29848
_cell_angle_beta   56.37104
_cell_angle_gamma  129.27056
_cell_volume       389.27909
_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 0.58541 0.16780 0.33421 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.41459 0.83220 0.66579 1.00000
  Dy1 Dy 0.91795 0.83411 0.66734 1.00000
  Dy2 Dy 0.83499 0.66838 0.83384 1.00000
  Dy3 Dy 0.16501 0.33162 0.16616 1.00000
  Dy4 Dy 0.08205 0.16589 0.33266 1.00000
  Y1 Y 0.33380 0.66660 0.83303 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.74928 0.50103 0.00095 1.00000
  Y4 Y 0.25072 0.49897 0.99905 1.00000
  Y5 Y 0.66620 0.33340 0.16697 1.00000
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