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Pm3Dy2Ho5

Alexandria ALEX

Alex-ID: agm005604108 · Space group: C2/c (#15)

Basic Information

Formula
Pm3Dy2Ho5
Alex-ID
agm005604108
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
658.24
ų
Cell a
9.4206
Å
Cell b
9.4027
Å
Cell c
11.1069
Å
α angle
125.07
°
β angle
125.11
°
γ angle
69.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy2Ho5
Pm
6.00 · 30.0%
Dy
4.00 · 20.0%
Ho
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2010
eV/atom
Formation energy
0.1952
eV/atom
Corrected total energy
-88.7996
eV
Raw total energy
-88.7996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
36.1525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Pm3DyHo4 Pm2DyHo6 Pm3Dy5

Computed at

2023-06-25 03:02:57.783969

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: agm005604108).

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 agm005604108
data_agm005604108
_cell_length_a     9.42062
_cell_length_b     9.40273
_cell_length_c     11.10685
_cell_angle_alpha  125.06967
_cell_angle_beta   125.10594
_cell_angle_gamma  69.10032
_cell_volume       658.24035
_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 0.23367 0.98367 0.96734 1.00000
  Pm2 Pm 0.76633 0.01633 0.03266 1.00000
  Pm3 Pm 0.73147 0.47374 0.25170 1.00000
  Pm4 Pm 0.26853 0.52626 0.74830 1.00000
  Pm5 Pm 0.02022 0.77795 0.25170 1.00000
  Pm6 Pm 0.97978 0.22205 0.74830 1.00000
  Dy1 Dy 0.77044 0.01307 0.73650 1.00000
  Dy2 Dy 0.22956 0.98693 0.26350 1.00000
  Dy3 Dy 0.46606 0.72343 0.73650 1.00000
  Dy4 Dy 0.53394 0.27657 0.26350 1.00000
  Ho1 Ho 0.27208 0.52208 0.04416 1.00000
  Ho2 Ho 0.72792 0.47792 0.95584 1.00000
  Ho3 Ho 0.02588 0.77588 0.55177 1.00000
  Ho4 Ho 0.52921 0.27921 0.55843 1.00000
  Ho5 Ho 0.97412 0.22412 0.44823 1.00000
  Ho6 Ho 0.47079 0.72079 0.44157 1.00000
  Ho7 Ho 0.85324 0.60404 0.72724 1.00000
  Ho8 Ho 0.14676 0.39596 0.27276 1.00000
  Ho9 Ho 0.37401 0.12320 0.72724 1.00000
  Ho10 Ho 0.62599 0.87680 0.27276 1.00000
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