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Tb6ErTl4

Alexandria ALEX

Alex-ID: agm003662459 · Space group: I-42m (#121)

Basic Information

Formula
Tb6ErTl4
Alex-ID
agm003662459
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
342.98
ų
Cell a
9.4988
Å
Cell b
9.4988
Å
Cell c
9.4988
Å
α angle
57.00
°
β angle
140.56
°
γ angle
140.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6ErTl4
Tb
6.00 · 54.5%
Er
1.00 · 9.1%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1627
eV/atom
Formation energy
-0.1367
eV/atom
Corrected total energy
-43.3252
eV
Raw total energy
-43.3252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
10.1291
Total magnetisation
1.2505
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

Tb3Er2Tl3 TbEr8 Tb5Tl3

Computed at

2022-04-08 14:22:28.039706

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: agm003662459).

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 agm003662459
data_agm003662459
_cell_length_a     9.49880
_cell_length_b     9.49880
_cell_length_c     9.49880
_cell_angle_alpha  57.00025
_cell_angle_beta   140.56248
_cell_angle_gamma  140.56248
_cell_volume       342.97572
_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 1.00000 0.91550 0.44371 1.00000
  Tb2 Tb 1.00000 0.44371 0.91550 1.00000
  Tb3 Tb 0.52821 0.08450 0.08450 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tb5 Tb 0.47179 0.55629 0.55629 1.00000
  Tb6 Tb 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.10841 0.62287 1.00000
  Tl2 Tl 0.48554 0.37713 0.37713 1.00000
  Tl3 Tl 0.00000 0.62287 0.10841 1.00000
  Tl4 Tl 0.51446 0.89159 0.89159 1.00000
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