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Tm4U4Tl3

Alexandria ALEX

Alex-ID: agm009403344 · Space group: C2/m (#12)

Basic Information

Formula
Tm4U4Tl3
Alex-ID
agm009403344
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.18
ų
Cell a
6.0061
Å
Cell b
6.0061
Å
Cell c
14.8976
Å
α angle
80.96
°
β angle
80.96
°
γ angle
33.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4U4Tl3
Tm
4.00 · 36.4%
U
4.00 · 36.4%
Tl
3.00 · 27.3%

Energy & Stability

Energy above hull
0.4687
eV/atom
Formation energy
0.2742
eV/atom
Corrected total energy
-67.1216
eV
Raw total energy
-67.1216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
27.2953
Total magnetisation
11.4578
μB

Additional Information

Prototype ID

A3B4C4_54_spg12

Decomposition

Tm5Tl4 Tm5Tl3 U

Computed at

2024-07-14 05:21:15.290565

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: agm009403344).

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 agm009403344
data_agm009403344
_cell_length_a     6.00611
_cell_length_b     6.00611
_cell_length_c     14.89764
_cell_angle_alpha  80.96000
_cell_angle_beta   80.96000
_cell_angle_gamma  33.31690
_cell_volume       291.18477
_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 0.27590 0.27590 0.10202 1.00000
  Tm2 Tm 0.72410 0.72410 0.89798 1.00000
  Tm3 Tm 0.93005 0.93005 0.64146 1.00000
  Tm4 Tm 0.06995 0.06995 0.35854 1.00000
  U1 U 0.52984 0.52984 0.18003 1.00000
  U2 U 0.66746 0.66746 0.51842 1.00000
  U3 U 0.33254 0.33254 0.48158 1.00000
  U4 U 0.47016 0.47016 0.81997 1.00000
  Tl1 Tl 0.80259 0.80259 0.28917 1.00000
  Tl2 Tl 0.19741 0.19741 0.71083 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
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