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Pm2Dy5HoTm

Alexandria ALEX

Alex-ID: agm005167261 · Space group: I4/mcm (#140)

Basic Information

Formula
Pm2Dy5HoTm
Alex-ID
agm005167261
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
578.74
ų
Cell a
8.5602
Å
Cell b
8.5602
Å
Cell c
9.9507
Å
α angle
115.48
°
β angle
115.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy5HoTm
Pm
4.00 · 22.2%
Dy
10.00 · 55.6%
Ho
2.00 · 11.1%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2880
eV/atom
Formation energy
0.2823
eV/atom
Corrected total energy
-78.0586
eV
Raw total energy
-78.0586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.7060
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pm2DyHo6 HoTm5 Dy5Ho Pm3Dy5

Computed at

2023-01-17 18:31:13.962071

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: agm005167261).

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 agm005167261
data_agm005167261
_cell_length_a     8.56023
_cell_length_b     8.56023
_cell_length_c     9.95071
_cell_angle_alpha  115.47592
_cell_angle_beta   115.47592
_cell_angle_gamma  90.00000
_cell_volume       578.74373
_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 0.11813 0.38187 0.00000 1.00000
  Pm2 Pm 0.61813 0.11813 1.00000 1.00000
  Pm3 Pm 0.38187 0.88187 0.00000 1.00000
  Pm4 Pm 0.88187 0.61813 0.00000 1.00000
  Dy1 Dy 0.92742 0.42742 0.28173 1.00000
  Dy2 Dy 0.64569 0.14569 0.71827 1.00000
  Dy3 Dy 0.07258 0.57258 0.71827 1.00000
  Dy4 Dy 0.14569 0.07258 0.71827 1.00000
  Dy5 Dy 0.57258 0.64569 0.71827 1.00000
  Dy6 Dy 0.85431 0.92742 0.28173 1.00000
  Dy7 Dy 0.42742 0.35431 0.28173 1.00000
  Dy8 Dy 0.35431 0.85431 0.28173 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25000 0.25000 0.50000 1.00000
  Ho2 Ho 0.75000 0.75000 0.50000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
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