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Pm2Dy5Ho3

Alexandria ALEX

Alex-ID: agm005604076 · Space group: C2/c (#15)

Basic Information

Formula
Pm2Dy5Ho3
Alex-ID
agm005604076
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
656.10
ų
Cell a
9.4394
Å
Cell b
9.3894
Å
Cell c
11.1219
Å
α angle
125.24
°
β angle
125.34
°
γ angle
68.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy5Ho3
Pm
4.00 · 20.0%
Dy
10.00 · 50.0%
Ho
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2037
eV/atom
Formation energy
0.1987
eV/atom
Corrected total energy
-88.5368
eV
Raw total energy
-88.5368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
37.4639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Dy5Ho Pm2DyHo6 Pm3Dy5

Computed at

2023-06-25 03:50:30.675670

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: agm005604076).

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 agm005604076
data_agm005604076
_cell_length_a     9.43938
_cell_length_b     9.38942
_cell_length_c     11.12195
_cell_angle_alpha  125.23562
_cell_angle_beta   125.33576
_cell_angle_gamma  68.60153
_cell_volume       656.09569
_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 0.76783 0.03387 0.75569 1.00000
  Pm2 Pm 0.23217 0.96613 0.24431 1.00000
  Pm3 Pm 0.48787 0.72182 0.75569 1.00000
  Pm4 Pm 0.51213 0.27818 0.24431 1.00000
  Dy1 Dy 0.26867 0.51867 0.03735 1.00000
  Dy2 Dy 0.73133 0.48133 0.96265 1.00000
  Dy3 Dy 0.02815 0.77815 0.55631 1.00000
  Dy4 Dy 0.52186 0.27186 0.54373 1.00000
  Dy5 Dy 0.97185 0.22185 0.44369 1.00000
  Dy6 Dy 0.47814 0.72814 0.45627 1.00000
  Dy7 Dy 0.89061 0.63541 0.74033 1.00000
  Dy8 Dy 0.10939 0.36459 0.25967 1.00000
  Dy9 Dy 0.34972 0.10492 0.74033 1.00000
  Dy10 Dy 0.65028 0.89508 0.25967 1.00000
  Ho1 Ho 0.22507 0.97507 0.95013 1.00000
  Ho2 Ho 0.77493 0.02493 0.04987 1.00000
  Ho3 Ho 0.72029 0.48869 0.25765 1.00000
  Ho4 Ho 0.27971 0.51131 0.74235 1.00000
  Ho5 Ho 0.03736 0.76897 0.25765 1.00000
  Ho6 Ho 0.96264 0.23103 0.74235 1.00000
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