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AcPr3Tl4

Alexandria ALEX

Alex-ID: agm005964513 · Space group: P4/mmm (#123)

Basic Information

Formula
AcPr3Tl4
Alex-ID
agm005964513
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
507.28
ų
Cell a
5.6574
Å
Cell b
7.9213
Å
Cell c
11.3198
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr3Tl4
Pr
6.00 · 37.5%
Ac
2.00 · 12.5%
Tl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.3712
eV/atom
Corrected total energy
-61.7907
eV
Raw total energy
-61.7907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
14.3960
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

PrTl AcTl

Computed at

2023-10-03 18:41:29.579979

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: agm005964513).

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 agm005964513
data_agm005964513
_cell_length_a     5.65737
_cell_length_b     7.92129
_cell_length_c     11.31979
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.28154
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.49995 0.00000 0.75000 1.00000
  Pr4 Pr 0.50005 0.00000 0.25000 1.00000
  Pr5 Pr 0.49994 0.50000 0.75000 1.00000
  Pr6 Pr 0.50006 0.50000 0.25000 1.00000
  Ac1 Ac 0.00000 0.50000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.75930 0.00000 1.00000
  Tl2 Tl 0.50000 0.75930 0.50000 1.00000
  Tl3 Tl 0.50000 0.24070 0.00000 1.00000
  Tl4 Tl 0.50000 0.24070 0.50000 1.00000
  Tl5 Tl 0.99969 0.75928 0.75000 1.00000
  Tl6 Tl 0.00031 0.75928 0.25000 1.00000
  Tl7 Tl 0.00031 0.24072 0.25000 1.00000
  Tl8 Tl 0.99969 0.24072 0.75000 1.00000
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