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Tb5Pr4Tl

Alexandria ALEX

Alex-ID: agm003648564 · Space group: I4mm (#107)

Basic Information

Formula
Tb5Pr4Tl
Alex-ID
agm003648564
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
346.58
ų
Cell a
5.8973
Å
Cell b
8.2136
Å
Cell c
8.2136
Å
α angle
82.60
°
β angle
68.96
°
γ angle
68.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pr4Tl
Tb
5.00 · 50.0%
Pr
4.00 · 40.0%
Tl
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1753
eV/atom
Formation energy
0.0881
eV/atom
Corrected total energy
-43.7831
eV
Raw total energy
-43.7831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0162
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Tb5Pr3 Tb5Pr Pr5Tl3

Computed at

2022-04-07 20:23:20.151875

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: agm003648564).

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 agm003648564
data_agm003648564
_cell_length_a     5.89732
_cell_length_b     8.21359
_cell_length_c     8.21359
_cell_angle_alpha  82.59518
_cell_angle_beta   68.96137
_cell_angle_gamma  68.96137
_cell_volume       346.57662
_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
  Tb1 Tb 0.77020 0.36862 0.00002 1.00000
  Tb2 Tb 0.13883 0.00002 0.63138 1.00000
  Tb3 Tb 0.77022 0.99998 0.36862 1.00000
  Tb4 Tb 0.13885 0.63138 0.99998 1.00000
  Tb5 Tb 0.65926 0.00000 0.00000 1.00000
  Pr1 Pr 0.46396 0.31206 0.68791 1.00000
  Pr2 Pr 0.77602 0.68791 0.68794 1.00000
  Pr3 Pr 0.15187 0.31209 0.31206 1.00000
  Pr4 Pr 0.46394 0.68794 0.31209 1.00000
  Tl1 Tl 0.17714 1.00000 1.00000 1.00000
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