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Ac2Pr3Tl4

Alexandria ALEX

Alex-ID: agm005684276 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac2Pr3Tl4
Alex-ID
agm005684276
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
621.41
ų
Cell a
8.3461
Å
Cell b
8.8032
Å
Cell c
8.8623
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr3Tl4
Ac
4.00 · 22.2%
Pr
6.00 · 33.3%
Tl
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3604
eV/atom
Corrected total energy
-70.5540
eV
Raw total energy
-70.5540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Ac2Pr3Tl4

Computed at

2023-06-28 00:24:19.788998

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: agm005684276).

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 agm005684276
data_agm005684276
_cell_length_a     8.34609
_cell_length_b     8.80322
_cell_length_c     8.86229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.37888
_cell_volume       621.41011
_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 0.56412 0.18617 0.31692 1.00000
  Ac2 Ac 0.93588 0.81383 0.81692 1.00000
  Ac3 Ac 0.43588 0.81383 0.68308 1.00000
  Ac4 Ac 0.06412 0.18617 0.18308 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.75096 0.24134 0.83449 1.00000
  Pr4 Pr 0.74904 0.75866 0.33449 1.00000
  Pr5 Pr 0.24904 0.75866 0.16551 1.00000
  Pr6 Pr 0.25096 0.24134 0.66551 1.00000
  Tl1 Tl 0.85624 0.08409 0.53855 1.00000
  Tl2 Tl 0.64376 0.91591 0.03855 1.00000
  Tl3 Tl 0.14376 0.91591 0.46145 1.00000
  Tl4 Tl 0.35624 0.08409 0.96145 1.00000
  Tl5 Tl 0.87049 0.49586 0.12956 1.00000
  Tl6 Tl 0.62951 0.50414 0.62956 1.00000
  Tl7 Tl 0.12951 0.50414 0.87044 1.00000
  Tl8 Tl 0.37049 0.49586 0.37044 1.00000
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