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Pm6PrTl4

Alexandria ALEX

Alex-ID: agm003662435 · Space group: I-42m (#121)

Basic Information

Formula
Pm6PrTl4
Alex-ID
agm003662435
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
382.37
ų
Cell a
8.2294
Å
Cell b
8.2294
Å
Cell c
8.2294
Å
α angle
86.81
°
β angle
121.86
°
γ angle
121.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6PrTl4
Pm
6.00 · 54.5%
Pr
1.00 · 9.1%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2193
eV/atom
Formation energy
-0.0789
eV/atom
Corrected total energy
-43.6210
eV
Raw total energy
-43.6210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4796
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Pm5Tl4 Pm2Tl Pr5Tl3

Computed at

2022-04-08 12:51:46.526647

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: agm003662435).

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 agm003662435
data_agm003662435
_cell_length_a     8.22941
_cell_length_b     8.22941
_cell_length_c     8.22941
_cell_angle_alpha  86.81031
_cell_angle_beta   121.85834
_cell_angle_gamma  121.85834
_cell_volume       382.37141
_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 0.90214 0.52913 1.00000
  Pm2 Pm 1.00000 0.52913 0.90214 1.00000
  Pm3 Pm 0.62699 0.09786 0.09786 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.37301 0.47087 0.47087 1.00000
  Pm6 Pm 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.26410 0.59900 1.00000
  Tl2 Tl 0.66510 0.40100 0.40100 1.00000
  Tl3 Tl 0.00000 0.59900 0.26410 1.00000
  Tl4 Tl 0.33490 0.73590 0.73590 1.00000
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