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Ac(Pr2Tl3)2

Alexandria ALEX

Alex-ID: agm003662431 · Space group: I-42m (#121)

Basic Information

Formula
Ac(Pr2Tl3)2
Alex-ID
agm003662431
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
424.31
ų
Cell a
8.2633
Å
Cell b
8.2633
Å
Cell c
8.2633
Å
α angle
99.28
°
β angle
114.80
°
γ angle
114.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Pr2Tl3)2
Ac
1.00 · 9.1%
Pr
4.00 · 36.4%
Tl
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4276
eV/atom
Formation energy
0.0409
eV/atom
Corrected total energy
-36.9923
eV
Raw total energy
-36.9923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Pr3Tl5 Ac3Tl5 PrTl

Computed at

2022-04-08 12:47:20.090975

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: agm003662431).

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 agm003662431
data_agm003662431
_cell_length_a     8.26328
_cell_length_b     8.26328
_cell_length_c     8.26328
_cell_angle_alpha  99.27633
_cell_angle_beta   114.79683
_cell_angle_gamma  114.79683
_cell_volume       424.30564
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 1.00000 0.22933 0.61235 1.00000
  Pr2 Pr 0.61698 0.38765 0.38765 1.00000
  Pr3 Pr 1.00000 0.61235 0.22933 1.00000
  Pr4 Pr 0.38302 0.77067 0.77067 1.00000
  Tl1 Tl 0.00000 0.84854 0.58344 1.00000
  Tl2 Tl 0.00000 0.58344 0.84854 1.00000
  Tl3 Tl 0.73490 0.15146 0.15146 1.00000
  Tl4 Tl 0.50000 0.00000 0.50000 1.00000
  Tl5 Tl 0.26510 0.41656 0.41656 1.00000
  Tl6 Tl 0.50000 0.50000 0.00000 1.00000
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