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Pm2Dy5Th4

Alexandria ALEX

Alex-ID: agm005653580 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Dy5Th4
Alex-ID
agm005653580
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.45
ų
Cell a
12.2279
Å
Cell b
12.2279
Å
Cell c
8.6253
Å
α angle
85.59
°
β angle
85.59
°
γ angle
16.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy5Th4
Pm
2.00 · 18.2%
Dy
5.00 · 45.5%
Th
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
0.1174
eV/atom
Corrected total energy
-60.9183
eV
Raw total energy
-60.9183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_175_spg12

Decomposition

Pm3Dy5 DyTh Pm

Computed at

2023-06-25 16:37:42.723419

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: agm005653580).

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 agm005653580
data_agm005653580
_cell_length_a     12.22792
_cell_length_b     12.22792
_cell_length_c     8.62534
_cell_angle_alpha  85.59484
_cell_angle_beta   85.59484
_cell_angle_gamma  16.41938
_cell_volume       363.44869
_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 0.72597 0.72597 0.17507 1.00000
  Pm2 Pm 0.27403 0.27403 0.82493 1.00000
  Dy1 Dy 0.12946 0.12946 0.95945 1.00000
  Dy2 Dy 0.87054 0.87054 0.04055 1.00000
  Dy3 Dy 0.18471 0.18471 0.52673 1.00000
  Dy4 Dy 0.50000 0.50000 0.00000 1.00000
  Dy5 Dy 0.81529 0.81529 0.47327 1.00000
  Th1 Th 0.58446 0.58446 0.31692 1.00000
  Th2 Th 0.95595 0.95595 0.34943 1.00000
  Th3 Th 0.41554 0.41554 0.68308 1.00000
  Th4 Th 0.04405 0.04405 0.65057 1.00000
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