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Ac(Pr2Tl)2

Alexandria ALEX

Alex-ID: agm003445271 · Space group: P2_1/m (#11)

Basic Information

Formula
Ac(Pr2Tl)2
Alex-ID
agm003445271
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
484.41
ų
Cell a
8.4862
Å
Cell b
6.8655
Å
Cell c
9.4617
Å
α angle
90.00
°
β angle
118.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Pr2Tl)2
Ac
2.00 · 14.3%
Pr
8.00 · 57.1%
Tl
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
-0.1322
eV/atom
Corrected total energy
-57.8050
eV
Raw total energy
-57.8050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
18.3870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_900_spg11

Decomposition

Pr5Tl3 Ac Pr

Computed at

2022-03-01 01:17:33.640917

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: agm003445271).

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 agm003445271
data_agm003445271
_cell_length_a     8.48622
_cell_length_b     6.86553
_cell_length_c     9.46175
_cell_angle_alpha  90.00000
_cell_angle_beta   118.51126
_cell_angle_gamma  90.00000
_cell_volume       484.40867
_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 0.23624 0.75000 0.34245 1.00000
  Ac2 Ac 0.76376 0.25000 0.65755 1.00000
  Pr1 Pr 0.57103 0.49579 0.22143 1.00000
  Pr2 Pr 0.09699 0.75000 0.91241 1.00000
  Pr3 Pr 0.90301 0.25000 0.08759 1.00000
  Pr4 Pr 0.57103 0.00421 0.22143 1.00000
  Pr5 Pr 0.04833 0.25000 0.49634 1.00000
  Pr6 Pr 0.42897 0.99579 0.77857 1.00000
  Pr7 Pr 0.42897 0.50421 0.77857 1.00000
  Pr8 Pr 0.95167 0.75000 0.50366 1.00000
  Tl1 Tl 0.79342 0.75000 0.05648 1.00000
  Tl2 Tl 0.20658 0.25000 0.94352 1.00000
  Tl3 Tl 0.33796 0.25000 0.37297 1.00000
  Tl4 Tl 0.66204 0.75000 0.62703 1.00000
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