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Tb3PrTl2

Alexandria ALEX

Alex-ID: agm035928344 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb3PrTl2
Alex-ID
agm035928344
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
360.85
ų
Cell a
6.9201
Å
Cell b
5.1561
Å
Cell c
10.1221
Å
α angle
90.00
°
β angle
92.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PrTl2
Tb
6.00 · 50.0%
Pr
2.00 · 16.7%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.2693
eV/atom
Corrected total energy
-50.0587
eV
Raw total energy
-50.0587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
13.0451
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_2141_spg15

Decomposition

Tb5Tl3 Tb5Pr Pr5Tl3

Computed at

2025-02-26 00:26:56

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: agm035928344).

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 agm035928344
data_agm035928344
_cell_length_a     6.92013
_cell_length_b     5.15613
_cell_length_c     10.12212
_cell_angle_alpha  90.00000
_cell_angle_beta   92.39337
_cell_angle_gamma  90.00000
_cell_volume       360.85356
_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 0.67725 0.75000 0.43541 1.00000
  Tb2 Tb 0.32275 0.25000 0.56459 1.00000
  Tb3 Tb 0.04545 0.75000 0.70657 1.00000
  Tb4 Tb 0.95455 0.25000 0.29343 1.00000
  Tb5 Tb 0.83905 0.25000 0.93544 1.00000
  Tb6 Tb 0.16095 0.75000 0.06456 1.00000
  Pr1 Pr 0.44902 0.25000 0.20201 1.00000
  Pr2 Pr 0.55098 0.75000 0.79799 1.00000
  Tl1 Tl 0.79061 0.25000 0.60953 1.00000
  Tl2 Tl 0.20939 0.75000 0.39047 1.00000
  Tl3 Tl 0.71213 0.75000 0.12138 1.00000
  Tl4 Tl 0.28787 0.25000 0.87862 1.00000
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