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PmDy2Ho9

Alexandria ALEX

Alex-ID: agm005907367 · Space group: P4/mmm (#123)

Basic Information

Formula
PmDy2Ho9
Alex-ID
agm005907367
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
375.71
ų
Cell a
5.0028
Å
Cell b
5.0028
Å
Cell c
15.0113
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy2Ho9
Pm
1.00 · 8.3%
Dy
2.00 · 16.7%
Ho
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
0.0225
eV/atom
Corrected total energy
-54.8950
eV
Raw total energy
-54.8950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

Pm2Ho7 Pm2DyHo6 Dy2Ho7

Computed at

2023-07-24 13:11:00.205220

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: agm005907367).

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 agm005907367
data_agm005907367
_cell_length_a     5.00284
_cell_length_b     5.00284
_cell_length_c     15.01127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       375.70785
_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 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.33407 1.00000
  Dy2 Dy 0.00000 0.00000 0.66593 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.33453 1.00000
  Ho3 Ho 0.50000 0.50000 0.66547 1.00000
  Ho4 Ho 0.50000 0.00000 0.16831 1.00000
  Ho5 Ho 0.50000 0.00000 0.50000 1.00000
  Ho6 Ho 0.50000 0.00000 0.83169 1.00000
  Ho7 Ho 0.00000 0.50000 0.16831 1.00000
  Ho8 Ho 0.00000 0.50000 0.50000 1.00000
  Ho9 Ho 0.00000 0.50000 0.83169 1.00000
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