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PmDy3Tl

Alexandria ALEX

Alex-ID: agm005776038 · Space group: R-3m (#166)

Basic Information

Formula
PmDy3Tl
Alex-ID
agm005776038
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.00
ų
Cell a
6.1313
Å
Cell b
6.1313
Å
Cell c
6.1313
Å
α angle
108.75
°
β angle
108.75
°
γ angle
108.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy3Tl
Pm
1.00 · 20.0%
Dy
3.00 · 60.0%
Tl
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5826
eV/atom
Formation energy
0.4169
eV/atom
Corrected total energy
-18.8434
eV
Raw total energy
-18.8434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9345
Total magnetisation
2.3393
μB

Additional Information

Prototype ID

ABC3_253_spg160

Decomposition

PmDy8 Dy9Tl4 Pm3Dy2Tl3

Computed at

2023-07-05 10:10:58.903578

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: agm005776038).

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 agm005776038
data_agm005776038
_cell_length_a     6.13134
_cell_length_b     6.13134
_cell_length_c     6.13134
_cell_angle_alpha  108.75373
_cell_angle_beta   108.75374
_cell_angle_gamma  108.75373
_cell_volume       181.99748
_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 0.72493 0.72493 0.72493 1.00000
  Dy1 Dy 0.72507 0.22503 0.22503 1.00000
  Dy2 Dy 0.22503 0.72507 0.22503 1.00000
  Dy3 Dy 0.22503 0.22503 0.72507 1.00000
  Tl1 Tl 0.22494 0.22494 0.22494 1.00000
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