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Ac3Pr4Tl

Alexandria ALEX

Alex-ID: agm005998624 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ac3Pr4Tl
Alex-ID
agm005998624
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
300.88
ų
Cell a
3.8699
Å
Cell b
3.8699
Å
Cell c
20.0903
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pr4Tl
Pr
4.00 · 50.0%
Ac
3.00 · 37.5%
Tl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.0772
eV/atom
Corrected total energy
-34.4449
eV
Raw total energy
-34.4449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
11.7190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Pr5Tl3 Ac Pr

Computed at

2023-10-03 19:06:11.568432

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: agm005998624).

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 agm005998624
data_agm005998624
_cell_length_a     3.86995
_cell_length_b     3.86995
_cell_length_c     20.09028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.88212
_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 0.89780 1.00000
  Pr2 Pr 0.00000 0.00000 0.10220 1.00000
  Pr3 Pr 0.00000 0.00000 0.36705 1.00000
  Pr4 Pr 0.00000 0.00000 0.63295 1.00000
  Ac1 Ac 0.50000 0.50000 0.23275 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.50000 0.50000 0.76725 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
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