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Pm5(DyPb2)2

Alexandria ALEX

Alex-ID: agm003363752 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(DyPb2)2
Alex-ID
agm003363752
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.31
ų
Cell a
3.5669
Å
Cell b
7.5825
Å
Cell c
13.7829
Å
α angle
92.38
°
β angle
97.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(DyPb2)2
Pm
5.00 · 45.5%
Dy
2.00 · 18.2%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4049
eV/atom
Formation energy
-0.1286
eV/atom
Corrected total energy
-49.2081
eV
Raw total energy
-49.2081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9757
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B4C5_156_spg12

Decomposition

Pm5Pb3 Pm3Dy2Pb3 Pm

Computed at

2022-02-05 12:04:26.730525

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: agm003363752).

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 agm003363752
data_agm003363752
_cell_length_a     3.56686
_cell_length_b     7.58250
_cell_length_c     13.78291
_cell_angle_alpha  92.37963
_cell_angle_beta   97.43460
_cell_angle_gamma  90.00000
_cell_volume       369.31094
_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 0.14044 0.84178 0.28089 1.00000
  Pm2 Pm 0.85956 0.15822 0.71911 1.00000
  Pm3 Pm 0.23637 0.21456 0.47273 1.00000
  Pm4 Pm 0.50000 0.00000 0.00000 1.00000
  Pm5 Pm 0.76363 0.78544 0.52727 1.00000
  Dy1 Dy 0.91278 0.70239 0.82556 1.00000
  Dy2 Dy 0.08722 0.29761 0.17444 1.00000
  Pb1 Pb 0.67225 0.49601 0.34450 1.00000
  Pb2 Pb 0.03294 0.66520 0.06589 1.00000
  Pb3 Pb 0.32775 0.50399 0.65550 1.00000
  Pb4 Pb 0.96706 0.33480 0.93411 1.00000
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