Navigation

HEAS Data Platform · Materials Science Database

Pm3Dy3Th

Alexandria ALEX

Alex-ID: agm005880418 · Space group: R-3 (#148)

Basic Information

Formula
Pm3Dy3Th
Alex-ID
agm005880418
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
479.31
ų
Cell a
8.8638
Å
Cell b
8.8638
Å
Cell c
8.8638
Å
α angle
58.83
°
β angle
58.83
°
γ angle
58.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy3Th
Pm
6.00 · 42.9%
Dy
6.00 · 42.9%
Th
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2458
eV/atom
Formation energy
0.2389
eV/atom
Corrected total energy
-67.6261
eV
Raw total energy
-67.6261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6510
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_323_spg148

Decomposition

Pm3Dy5 DyTh Pm

Computed at

2023-08-06 12:57:27.079933

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: agm005880418).

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 agm005880418
data_agm005880418
_cell_length_a     8.86380
_cell_length_b     8.86380
_cell_length_c     8.86380
_cell_angle_alpha  58.83320
_cell_angle_beta   58.83320
_cell_angle_gamma  58.83320
_cell_volume       479.31085
_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 0.71631 0.56364 0.07113 1.00000
  Pm2 Pm 0.07113 0.71631 0.56364 1.00000
  Pm3 Pm 0.56364 0.07113 0.71631 1.00000
  Pm4 Pm 0.43636 0.92887 0.28369 1.00000
  Pm5 Pm 0.92887 0.28369 0.43636 1.00000
  Pm6 Pm 0.28369 0.43636 0.92887 1.00000
  Dy1 Dy 0.71049 0.17671 0.93854 1.00000
  Dy2 Dy 0.17671 0.93854 0.71049 1.00000
  Dy3 Dy 0.93854 0.71049 0.17671 1.00000
  Dy4 Dy 0.06146 0.28951 0.82329 1.00000
  Dy5 Dy 0.82329 0.06146 0.28951 1.00000
  Dy6 Dy 0.28951 0.82329 0.06146 1.00000
  Th1 Th 0.34486 0.34486 0.34486 1.00000
  Th2 Th 0.65514 0.65514 0.65514 1.00000
Get direct link