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Tm3Tl4

Alexandria ALEX

Alex-ID: agm005534331 · Space group: R-3 (#148)

Basic Information

Formula
Tm3Tl4
Alex-ID
agm005534331
Elements
2
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
372.42
ų
Cell a
6.4594
Å
Cell b
8.4387
Å
Cell c
8.4387
Å
α angle
113.73
°
β angle
104.78
°
γ angle
104.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Tl4
Tm
6.00 · 42.9%
Tl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.2584
eV/atom
Corrected total energy
-49.3775
eV
Raw total energy
-49.3775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_36_spg148

Decomposition

TmTl TmTl3

Computed at

2023-05-27 21:55:11.862475

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: agm005534331).

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 agm005534331
data_agm005534331
_cell_length_a     6.45939
_cell_length_b     8.43869
_cell_length_c     8.43869
_cell_angle_alpha  113.72504
_cell_angle_beta   104.78245
_cell_angle_gamma  104.78246
_cell_volume       372.42308
_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
  Tm1 Tm 0.11616 0.60345 0.87557 1.00000
  Tm2 Tm 0.24059 0.12443 0.72788 1.00000
  Tm3 Tm 0.51271 0.27212 0.39655 1.00000
  Tm4 Tm 0.88384 0.39655 0.12443 1.00000
  Tm5 Tm 0.75941 0.87557 0.27212 1.00000
  Tm6 Tm 0.48729 0.72788 0.60345 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.93622 0.68991 0.54170 1.00000
  Tl4 Tl 0.39453 0.45830 0.14821 1.00000
  Tl5 Tl 0.24631 0.85179 0.31009 1.00000
  Tl6 Tl 0.06378 0.31009 0.45830 1.00000
  Tl7 Tl 0.60547 0.54170 0.85179 1.00000
  Tl8 Tl 0.75369 0.14821 0.68991 1.00000
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