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Tb2Pr(TmTl)2

Alexandria ALEX

Alex-ID: agm024108822 · Space group: R-3m (#166)

Basic Information

Formula
Tb2Pr(TmTl)2
Alex-ID
agm024108822
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
208.78
ų
Cell a
5.4474
Å
Cell b
5.4474
Å
Cell c
8.7101
Å
α angle
71.78
°
β angle
108.22
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr(TmTl)2
Tb
2.00 · 28.6%
Pr
1.00 · 14.3%
Tm
2.00 · 28.6%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.2197
eV/atom
Corrected total energy
-29.2623
eV
Raw total energy
-29.2623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

Tb5Tl3 TbTm5 Pr5Tl3 Tb3(PrTl2)2

Computed at

2025-05-27 20:27:03

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: agm024108822).

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 agm024108822
data_agm024108822
_cell_length_a     5.44736
_cell_length_b     5.44736
_cell_length_c     8.71011
_cell_angle_alpha  71.78285
_cell_angle_beta   108.21715
_cell_angle_gamma  119.97914
_cell_volume       208.78236
_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 0.42751 0.57249 0.78268 1.00000
  Tb2 Tb 0.57249 0.42751 0.21732 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.84376 0.15624 0.03135 1.00000
  Tm2 Tm 0.15624 0.84376 0.96865 1.00000
  Tl1 Tl 0.28258 0.71742 0.34766 1.00000
  Tl2 Tl 0.71742 0.28258 0.65234 1.00000
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