Navigation

HEAS Data Platform · Materials Science Database

Pm8(DyTh)3

Alexandria ALEX

Alex-ID: agm005694786 · Space group: Immm (#71)

Basic Information

Formula
Pm8(DyTh)3
Alex-ID
agm005694786
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
467.99
ų
Cell a
5.7654
Å
Cell b
9.7401
Å
Cell c
9.7401
Å
α angle
103.25
°
β angle
72.79
°
γ angle
72.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8(DyTh)3
Pm
8.00 · 57.1%
Dy
3.00 · 21.4%
Th
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1689
eV/atom
Formation energy
0.1626
eV/atom
Corrected total energy
-71.8064
eV
Raw total energy
-71.8064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

DyTh Pm

Computed at

2023-06-29 11:15:17.442404

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: agm005694786).

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 agm005694786
data_agm005694786
_cell_length_a     5.76541
_cell_length_b     9.74011
_cell_length_c     9.74011
_cell_angle_alpha  103.25424
_cell_angle_beta   72.78501
_cell_angle_gamma  72.78501
_cell_volume       467.99362
_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 0.65726 0.11939 0.56609 1.00000
  Pm2 Pm 0.34274 0.88061 0.43391 1.00000
  Pm3 Pm 0.65726 0.56609 0.11939 1.00000
  Pm4 Pm 0.34274 0.43391 0.88061 1.00000
  Pm5 Pm 0.83408 0.76868 0.56316 1.00000
  Pm6 Pm 0.16592 0.23132 0.43684 1.00000
  Pm7 Pm 0.83408 0.56316 0.76868 1.00000
  Pm8 Pm 0.16592 0.43684 0.23132 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.81386 0.18613 0.18613 1.00000
  Dy3 Dy 0.18614 0.81387 0.81387 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.81667 0.18333 1.00000
  Th3 Th 1.00000 0.18333 0.81667 1.00000
Get direct link