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Pm5DyH3

Alexandria ALEX

Alex-ID: agm072804085 · Space group: P6/mmm (#191)

Basic Information

Formula
Pm5DyH3
Alex-ID
agm072804085
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
204.16
ų
Cell a
5.6779
Å
Cell b
5.6779
Å
Cell c
7.3123
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5DyH3
Pm
5.00 · 55.6%
Dy
1.00 · 11.1%
H
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1602
eV/atom
Formation energy
-0.2281
eV/atom
Corrected total energy
-40.1291
eV
Raw total energy
-40.1291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

PmDy3H8 Pm3DyH8 Pm

Computed at

2024-09-24 10:25:45.084176

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: agm072804085).

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 agm072804085
data_agm072804085
_cell_length_a     5.67795
_cell_length_b     5.67795
_cell_length_c     7.31227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       204.15755
_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 0.50000 1.00000
  Pm2 Pm 0.66667 0.33333 0.75518 1.00000
  Pm3 Pm 0.33333 0.66667 0.24482 1.00000
  Pm4 Pm 0.33333 0.66667 0.75518 1.00000
  Pm5 Pm 0.66667 0.33333 0.24482 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
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