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PmDy12Ho5

Alexandria ALEX

Alex-ID: agm065827770 · Space group: C2/m (#12)

Basic Information

Formula
PmDy12Ho5
Alex-ID
agm065827770
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
564.89
ų
Cell a
6.1531
Å
Cell b
6.1531
Å
Cell c
17.3511
Å
α angle
86.62
°
β angle
93.38
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy12Ho5
Pm
1.00 · 5.6%
Dy
12.00 · 66.7%
Ho
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
0.0090
eV/atom
Corrected total energy
-82.7256
eV
Raw total energy
-82.7256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
21.6233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_18_spg12

Decomposition

Dy5Ho Pm2DyHo6 Pm3Dy5

Computed at

2025-03-07 05:44:55

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: agm065827770).

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 agm065827770
data_agm065827770
_cell_length_a     6.15309
_cell_length_b     6.15309
_cell_length_c     17.35111
_cell_angle_alpha  86.61814
_cell_angle_beta   93.38186
_cell_angle_gamma  59.99238
_cell_volume       564.89315
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.22108 0.77892 0.66555 1.00000
  Dy2 Dy 0.77892 0.22108 0.33445 1.00000
  Dy3 Dy 0.39058 0.60942 0.16841 1.00000
  Dy4 Dy 0.60942 0.39058 0.83159 1.00000
  Dy5 Dy 0.05666 0.27709 0.16843 1.00000
  Dy6 Dy 0.27709 0.05666 0.83157 1.00000
  Dy7 Dy 0.72291 0.94334 0.16843 1.00000
  Dy8 Dy 0.94334 0.72291 0.83157 1.00000
  Dy9 Dy 0.11199 0.55495 0.33444 1.00000
  Dy10 Dy 0.44505 0.88801 0.33444 1.00000
  Dy11 Dy 0.55495 0.11199 0.66556 1.00000
  Dy12 Dy 0.88801 0.44505 0.66556 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.16667 0.16667 0.50000 1.00000
  Ho3 Ho 0.83333 0.83333 0.50000 1.00000
  Ho4 Ho 0.66672 0.66672 0.00000 1.00000
  Ho5 Ho 0.33328 0.33328 0.00000 1.00000
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