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Pr6Y2Tl

Alexandria ALEX

Alex-ID: agm005679260 · Space group: Ibam (#72)

Basic Information

Formula
Pr6Y2Tl
Alex-ID
agm005679260
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
609.94
ų
Cell a
6.5670
Å
Cell b
11.5120
Å
Cell c
11.5120
Å
α angle
47.51
°
β angle
106.55
°
γ angle
106.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Y2Tl
Pr
12.00 · 66.7%
Y
4.00 · 22.2%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.0227
eV/atom
Corrected total energy
-88.4006
eV
Raw total energy
-88.4006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
21.7666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1975_spg15

Decomposition

PrY2 Y5Tl3 Pr

Computed at

2023-07-10 15:52:31.518103

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: agm005679260).

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 agm005679260
data_agm005679260
_cell_length_a     6.56701
_cell_length_b     11.51204
_cell_length_c     11.51202
_cell_angle_alpha  47.51403
_cell_angle_beta   106.54641
_cell_angle_gamma  106.54663
_cell_volume       609.93974
_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
  Pr1 Pr 0.71266 0.50769 0.65156 1.00000
  Pr2 Pr 0.78734 0.34843 0.49231 1.00000
  Pr3 Pr 0.28734 0.49231 0.34844 1.00000
  Pr4 Pr 0.21266 0.65157 0.50769 1.00000
  Pr5 Pr 0.91860 0.91857 0.41823 1.00000
  Pr6 Pr 0.58141 0.58178 0.08143 1.00000
  Pr7 Pr 0.08140 0.08143 0.58177 1.00000
  Pr8 Pr 0.41859 0.41822 0.91857 1.00000
  Pr9 Pr 0.05350 0.84803 0.99254 1.00000
  Pr10 Pr 0.44651 0.00745 0.15196 1.00000
  Pr11 Pr 0.94650 0.15197 0.00746 1.00000
  Pr12 Pr 0.55349 0.99255 0.84804 1.00000
  Y1 Y 0.58898 0.82631 0.67342 1.00000
  Y2 Y 0.91102 0.32659 0.17369 1.00000
  Y3 Y 0.41102 0.17369 0.32658 1.00000
  Y4 Y 0.08898 0.67341 0.82631 1.00000
  Tl1 Tl 0.24998 0.24987 0.75012 1.00000
  Tl2 Tl 0.75002 0.75013 0.24988 1.00000
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