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Tb3Tl2Zn

Alexandria ALEX

Alex-ID: agm036228500 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3Tl2Zn
Alex-ID
agm036228500
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
313.14
ų
Cell a
8.3435
Å
Cell b
8.3435
Å
Cell c
7.4929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Tl2Zn
Tb
6.00 · 50.0%
Tl
4.00 · 33.3%
Zn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.3408
eV/atom
Corrected total energy
-43.9046
eV
Raw total energy
-43.9046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
9.8508
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_894_spg12

Decomposition

Tb5Tl3Zn Tb5Tl4Zn TbZn2

Computed at

2025-04-15 11:24:57

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: agm036228500).

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 agm036228500
data_agm036228500
_cell_length_a     8.34354
_cell_length_b     8.34354
_cell_length_c     7.49293
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.10639
_cell_volume       313.14328
_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 0.82913 0.17087 0.26507 1.00000
  Tb2 Tb 0.50000 0.50000 0.74101 1.00000
  Tb3 Tb 0.17087 0.82913 0.73493 1.00000
  Tb4 Tb 0.82913 0.17087 0.73493 1.00000
  Tb5 Tb 0.17087 0.82913 0.26507 1.00000
  Tb6 Tb 0.50000 0.50000 0.25899 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.33423 0.66577 0.00000 1.00000
  Tl4 Tl 0.66577 0.33423 0.00000 1.00000
  Zn1 Zn 0.33166 0.66834 0.50000 1.00000
  Zn2 Zn 0.66834 0.33166 0.50000 1.00000
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