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Pm4Dy6Ho

Alexandria ALEX

Alex-ID: agm003664483 · Space group: I-42m (#121)

Basic Information

Formula
Pm4Dy6Ho
Alex-ID
agm003664483
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
384.66
ų
Cell a
7.6420
Å
Cell b
7.6420
Å
Cell c
8.5196
Å
α angle
116.65
°
β angle
116.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Dy6Ho
Pm
4.00 · 36.4%
Dy
6.00 · 54.5%
Ho
1.00 · 9.1%

Energy & Stability

Energy above hull
0.4463
eV/atom
Formation energy
0.4405
eV/atom
Corrected total energy
-46.3582
eV
Raw total energy
-46.3582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Pm3DyHo4 Pm2DyHo6 Pm3Dy5

Computed at

2022-04-08 12:30:00.816043

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: agm003664483).

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 agm003664483
data_agm003664483
_cell_length_a     7.64199
_cell_length_b     7.64199
_cell_length_c     8.51961
_cell_angle_alpha  116.64710
_cell_angle_beta   116.64710
_cell_angle_gamma  90.00000
_cell_volume       384.65929
_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 0.09749 0.74922 0.84671 1.00000
  Pm2 Pm 0.90251 0.90251 0.15329 1.00000
  Pm3 Pm 0.74922 0.09749 0.84671 1.00000
  Pm4 Pm 0.25078 0.25078 0.15329 1.00000
  Dy1 Dy 0.92310 0.44603 0.36914 1.00000
  Dy2 Dy 0.44603 0.92310 0.36914 1.00000
  Dy3 Dy 0.55397 0.55397 0.63086 1.00000
  Dy4 Dy 0.00000 0.50000 0.00000 1.00000
  Dy5 Dy 0.07690 0.07690 0.63086 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
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