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Pm12Dy5Al2

Alexandria ALEX

Alex-ID: agm003372045 · Space group: C2/m (#12)

Basic Information

Formula
Pm12Dy5Al2
Alex-ID
agm003372045
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
612.53
ų
Cell a
8.0526
Å
Cell b
9.8021
Å
Cell c
8.9672
Å
α angle
73.32
°
β angle
90.00
°
γ angle
114.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Dy5Al2
Pm
12.00 · 63.2%
Dy
5.00 · 26.3%
Al
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1535
eV/atom
Formation energy
0.0614
eV/atom
Corrected total energy
-86.3498
eV
Raw total energy
-86.3498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2354
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_52_spg12

Decomposition

Dy2Al Pm3Dy5 Pm

Computed at

2022-02-06 12:18:54.344383

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: agm003372045).

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 agm003372045
data_agm003372045
_cell_length_a     8.05258
_cell_length_b     9.80215
_cell_length_c     8.96723
_cell_angle_alpha  73.31968
_cell_angle_beta   90.00000
_cell_angle_gamma  114.25234
_cell_volume       612.52634
_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 0.95043 0.90086 0.16872 1.00000
  Pm2 Pm 0.06196 0.72410 0.86737 1.00000
  Pm3 Pm 0.66214 0.72410 0.86737 1.00000
  Pm4 Pm 0.08077 0.69315 0.47022 1.00000
  Pm5 Pm 0.61237 0.69315 0.47022 1.00000
  Pm6 Pm 0.47989 0.95978 0.69199 1.00000
  Pm7 Pm 0.52011 0.04022 0.30801 1.00000
  Pm8 Pm 0.91923 0.30685 0.52978 1.00000
  Pm9 Pm 0.38763 0.30685 0.52978 1.00000
  Pm10 Pm 0.93804 0.27590 0.13263 1.00000
  Pm11 Pm 0.33786 0.27590 0.13263 1.00000
  Pm12 Pm 0.04957 0.09914 0.83128 1.00000
  Dy1 Dy 0.24842 0.49684 0.78099 1.00000
  Dy2 Dy 0.31503 0.63007 0.16855 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.68497 0.36993 0.83145 1.00000
  Dy5 Dy 0.75158 0.50316 0.21901 1.00000
  Al1 Al 0.66140 1.00000 1.00000 1.00000
  Al2 Al 0.33860 0.00000 0.00000 1.00000
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