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Pm5Dy5Th2

Alexandria ALEX

Alex-ID: agm005661647 · Space group: P-1 (#2)

Basic Information

Formula
Pm5Dy5Th2
Alex-ID
agm005661647
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
394.32
ų
Cell a
6.2108
Å
Cell b
8.0343
Å
Cell c
10.7917
Å
α angle
98.44
°
β angle
54.78
°
γ angle
75.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Dy5Th2
Pm
5.00 · 41.7%
Dy
5.00 · 41.7%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
0.0358
eV/atom
Corrected total energy
-61.1871
eV
Raw total energy
-61.1871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
17.0951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_137_spg2

Decomposition

Pm3Dy5 DyTh Pm

Computed at

2023-06-19 05:16:30.065333

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: agm005661647).

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 agm005661647
data_agm005661647
_cell_length_a     6.21083
_cell_length_b     8.03429
_cell_length_c     10.79165
_cell_angle_alpha  98.44290
_cell_angle_beta   54.78054
_cell_angle_gamma  75.10097
_cell_volume       394.31891
_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 0.66433 0.25604 0.41812 1.00000
  Pm2 Pm 0.99656 0.25624 0.75368 1.00000
  Pm3 Pm 0.00344 0.74376 0.24632 1.00000
  Pm4 Pm 0.33567 0.74396 0.58188 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.67010 0.74616 0.91731 1.00000
  Dy3 Dy 0.33523 0.99547 0.33132 1.00000
  Dy4 Dy 0.66477 0.00453 0.66868 1.00000
  Dy5 Dy 0.32990 0.25384 0.08269 1.00000
  Th1 Th 0.32714 0.49825 0.83632 1.00000
  Th2 Th 0.67286 0.50175 0.16368 1.00000
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