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Tb2Pr3Tl4

Alexandria ALEX

Alex-ID: agm003336089 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb2Pr3Tl4
Alex-ID
agm003336089
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
270.92
ų
Cell a
5.4380
Å
Cell b
5.4280
Å
Cell c
10.6046
Å
α angle
90.14
°
β angle
90.00
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr3Tl4
Tb
2.00 · 22.2%
Pr
3.00 · 33.3%
Tl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.3051
eV/atom
Corrected total energy
-35.8275
eV
Raw total energy
-35.8275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1213
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Pr5Tl3 Tb3(PrTl2)2 PrTl

Computed at

2022-02-02 03:19:04.918586

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: agm003336089).

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 agm003336089
data_agm003336089
_cell_length_a     5.43800
_cell_length_b     5.42800
_cell_length_c     10.60456
_cell_angle_alpha  90.13943
_cell_angle_beta   90.00000
_cell_angle_gamma  120.06094
_cell_volume       270.91526
_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 0.33295 0.66590 0.21989 1.00000
  Tb2 Tb 0.66705 0.33410 0.78011 1.00000
  Pr1 Pr 0.33335 0.66670 0.57961 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.66665 0.33330 0.42039 1.00000
  Tl1 Tl 0.66638 0.33276 0.10132 1.00000
  Tl2 Tl 0.99991 0.99983 0.65713 1.00000
  Tl3 Tl 0.00009 0.00017 0.34287 1.00000
  Tl4 Tl 0.33362 0.66724 0.89868 1.00000
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