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TbPrTl

Alexandria ALEX

Alex-ID: agm070409668 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
TbPrTl
Alex-ID
agm070409668
Elements
3
Sites
6
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
182.53
ų
Cell a
5.5290
Å
Cell b
5.5290
Å
Cell c
6.8949
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPrTl
Tb
2.00 · 33.3%
Pr
2.00 · 33.3%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.2598
eV/atom
Corrected total energy
-25.1237
eV
Raw total energy
-25.1237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
5.8833
Total magnetisation
1.4317
μB

Additional Information

Prototype ID

ABC_1129_spg1

Decomposition

Tb5Pr Pr5Tl3 Tb5Tl3

Computed at

2025-04-16 03:56:13

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: agm070409668).

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 agm070409668
data_agm070409668
_cell_length_a     5.52897
_cell_length_b     5.52897
_cell_length_c     6.89488
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       182.53483
_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 0.33333 0.66667 0.03202 1.00000
  Tb2 Tb 0.00000 0.00000 0.26455 1.00000
  Pr1 Pr 0.00000 0.00000 0.78645 1.00000
  Pr2 Pr 0.66667 0.33333 0.52237 1.00000
  Tl1 Tl 0.33333 0.66667 0.52187 1.00000
  Tl2 Tl 0.66667 0.33333 0.03090 1.00000
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