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Tb4Sm5Tl4

Alexandria ALEX

Alex-ID: agm005717751 · Space group: I4/m (#87)

Basic Information

Formula
Tb4Sm5Tl4
Alex-ID
agm005717751
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
398.68
ų
Cell a
5.1254
Å
Cell b
9.1844
Å
Cell c
9.1844
Å
α angle
85.53
°
β angle
73.80
°
γ angle
73.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sm5Tl4
Tb
4.00 · 30.8%
Sm
5.00 · 38.5%
Tl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.2495
eV/atom
Corrected total energy
-54.8549
eV
Raw total energy
-54.8549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C5_12_spg87

Decomposition

Tb5Sm Tb5Tl3 Sm5Tl3

Computed at

2023-07-01 01:15:08.308996

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: agm005717751).

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 agm005717751
data_agm005717751
_cell_length_a     5.12540
_cell_length_b     9.18442
_cell_length_c     9.18442
_cell_angle_alpha  85.53466
_cell_angle_beta   73.79786
_cell_angle_gamma  73.79787
_cell_volume       398.68458
_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 0.90609 0.48796 0.69985 1.00000
  Tb2 Tb 0.60595 0.30015 0.48796 1.00000
  Tb3 Tb 0.09391 0.51204 0.30015 1.00000
  Tb4 Tb 0.39405 0.69985 0.51204 1.00000
  Sm1 Sm 0.68988 0.91212 0.70812 1.00000
  Sm2 Sm 0.31012 0.08788 0.29188 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.60200 0.70812 0.08788 1.00000
  Sm5 Sm 0.39800 0.29188 0.91212 1.00000
  Tl1 Tl 0.76440 0.33824 0.13296 1.00000
  Tl2 Tl 0.23560 0.66176 0.86704 1.00000
  Tl3 Tl 0.89736 0.86704 0.33824 1.00000
  Tl4 Tl 0.10264 0.13296 0.66176 1.00000
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