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Tb2Pr9Tl

Alexandria ALEX

Alex-ID: agm005882834 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb2Pr9Tl
Alex-ID
agm005882834
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
409.29
ų
Cell a
5.1112
Å
Cell b
5.1112
Å
Cell c
15.6670
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr9Tl
Tb
2.00 · 16.7%
Pr
9.00 · 75.0%
Tl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.0464
eV/atom
Corrected total energy
-55.2427
eV
Raw total energy
-55.2427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
15.2657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

Tb5Pr3 Pr5Tl3 Pr

Computed at

2023-07-24 13:19:27.594009

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: agm005882834).

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 agm005882834
data_agm005882834
_cell_length_a     5.11123
_cell_length_b     5.11123
_cell_length_c     15.66697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       409.29392
_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 0.00000 0.00000 0.33168 1.00000
  Tb2 Tb 0.00000 0.00000 0.66832 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.33070 1.00000
  Pr3 Pr 0.50000 0.50000 0.66930 1.00000
  Pr4 Pr 0.50000 0.00000 0.16211 1.00000
  Pr5 Pr 0.50000 0.00000 0.50000 1.00000
  Pr6 Pr 0.50000 0.00000 0.83789 1.00000
  Pr7 Pr 0.00000 0.50000 0.16211 1.00000
  Pr8 Pr 0.00000 0.50000 0.50000 1.00000
  Pr9 Pr 0.00000 0.50000 0.83789 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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