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Pm4Dy2Y2Ho

Alexandria ALEX

Alex-ID: agm004558892 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Dy2Y2Ho
Alex-ID
agm004558892
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.65
ų
Cell a
5.0800
Å
Cell b
8.0471
Å
Cell c
8.0354
Å
α angle
107.49
°
β angle
90.00
°
γ angle
108.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Dy2Y2Ho
Pm
4.00 · 44.4%
Dy
2.00 · 22.2%
Y
2.00 · 22.2%
Ho
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-45.5453
eV
Raw total energy
-45.5453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_212_spg12

Decomposition

Pm5Y PmY2 Pm3DyHo4 Pm3Dy5

Computed at

2022-06-19 22:24:27.746009

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: agm004558892).

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 agm004558892
data_agm004558892
_cell_length_a     5.08005
_cell_length_b     8.04714
_cell_length_c     8.03541
_cell_angle_alpha  107.48653
_cell_angle_beta   90.00000
_cell_angle_gamma  108.39962
_cell_volume       295.65247
_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 0.77741 0.55482 0.66609 1.00000
  Pm2 Pm 0.22259 0.44518 0.33391 1.00000
  Pm3 Pm 0.55464 0.10927 0.33258 1.00000
  Pm4 Pm 0.44536 0.89073 0.66742 1.00000
  Dy1 Dy 0.88912 0.77824 0.33224 1.00000
  Dy2 Dy 0.11088 0.22176 0.66776 1.00000
  Y1 Y 0.33363 0.66727 0.00024 1.00000
  Y2 Y 0.66637 0.33273 0.99976 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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