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Pm6DyTl4

Alexandria ALEX

Alex-ID: agm003662460 · Space group: I-42m (#121)

Basic Information

Formula
Pm6DyTl4
Alex-ID
agm003662460
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
378.68
ų
Cell a
8.2305
Å
Cell b
8.2305
Å
Cell c
8.2305
Å
α angle
85.84
°
β angle
122.43
°
γ angle
122.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6DyTl4
Pm
6.00 · 54.5%
Dy
1.00 · 9.1%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2486
eV/atom
Formation energy
-0.0497
eV/atom
Corrected total energy
-43.1187
eV
Raw total energy
-43.1187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.7162
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Pm5Tl4 Pm3Dy2Tl3 Pm2Tl

Computed at

2022-04-08 12:35:43.622043

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: agm003662460).

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 agm003662460
data_agm003662460
_cell_length_a     8.23047
_cell_length_b     8.23047
_cell_length_c     8.23047
_cell_angle_alpha  85.84326
_cell_angle_beta   122.42822
_cell_angle_gamma  122.42822
_cell_volume       378.68322
_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 1.00000 0.90235 0.52632 1.00000
  Pm2 Pm 1.00000 0.52632 0.90235 1.00000
  Pm3 Pm 0.62397 0.09765 0.09765 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.37603 0.47368 0.47368 1.00000
  Pm6 Pm 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 1.00000 0.26156 0.59773 1.00000
  Tl2 Tl 0.66383 0.40227 0.40227 1.00000
  Tl3 Tl 1.00000 0.59773 0.26156 1.00000
  Tl4 Tl 0.33617 0.73844 0.73844 1.00000
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