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Pm5DyTh2

Alexandria ALEX

Alex-ID: agm005950409 · Space group: Immm (#71)

Basic Information

Formula
Pm5DyTh2
Alex-ID
agm005950409
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
270.29
ų
Cell a
3.5498
Å
Cell b
11.3738
Å
Cell c
8.9629
Å
α angle
129.38
°
β angle
101.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5DyTh2
Pm
5.00 · 62.5%
Dy
1.00 · 12.5%
Th
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
0.1055
eV/atom
Corrected total energy
-42.3576
eV
Raw total energy
-42.3576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
12.6882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_250_spg71

Decomposition

DyTh DyTh3 Pm

Computed at

2023-09-03 13:52:23

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: agm005950409).

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 agm005950409
data_agm005950409
_cell_length_a     3.54980
_cell_length_b     11.37381
_cell_length_c     8.96286
_cell_angle_alpha  129.38266
_cell_angle_beta   101.47007
_cell_angle_gamma  89.99998
_cell_volume       270.28631
_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 0.50000 0.00000 1.00000
  Pm2 Pm 0.62884 0.39199 0.26003 1.00000
  Pm3 Pm 0.37116 0.60801 0.73997 1.00000
  Pm4 Pm 0.62884 0.86804 0.26003 1.00000
  Pm5 Pm 0.37116 0.13196 0.73997 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.25771 0.75827 0.51654 1.00000
  Th2 Th 0.74229 0.24173 0.48346 1.00000
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