Navigation

HEAS Data Platform · Materials Science Database

PmDy2Th3

Alexandria ALEX

Alex-ID: agm005679186 · Space group: C2/m (#12)

Basic Information

Formula
PmDy2Th3
Alex-ID
agm005679186
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.06
ų
Cell a
5.0559
Å
Cell b
8.0069
Å
Cell c
10.7419
Å
α angle
72.67
°
β angle
76.39
°
γ angle
71.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy2Th3
Pm
2.00 · 16.7%
Dy
4.00 · 33.3%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
0.0311
eV/atom
Corrected total energy
-72.0771
eV
Raw total energy
-72.0771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
19.1961
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_860_spg12

Decomposition

DyTh DyTh3 Pm

Computed at

2023-08-24 05:58:40.733601

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: agm005679186).

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 agm005679186
data_agm005679186
_cell_length_a     5.05590
_cell_length_b     8.00689
_cell_length_c     10.74191
_cell_angle_alpha  72.67025
_cell_angle_beta   76.38860
_cell_angle_gamma  71.59560
_cell_volume       389.06059
_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 0.12719 0.87573 0.86990 1.00000
  Pm2 Pm 0.87281 0.12427 0.13010 1.00000
  Dy1 Dy 0.45939 0.21237 0.86886 1.00000
  Dy2 Dy 0.54061 0.78763 0.13114 1.00000
  Dy3 Dy 0.20578 0.45776 0.13068 1.00000
  Dy4 Dy 0.79422 0.54224 0.86932 1.00000
  Th1 Th 0.70955 0.95930 0.62160 1.00000
  Th2 Th 0.04227 0.29314 0.62232 1.00000
  Th3 Th 0.37651 0.62523 0.62176 1.00000
  Th4 Th 0.62349 0.37477 0.37824 1.00000
  Th5 Th 0.95773 0.70686 0.37768 1.00000
  Th6 Th 0.29045 0.04070 0.37840 1.00000
Get direct link