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HEAS Data Platform · Materials Science Database

Li4TmTl5

Alexandria ALEX

Alex-ID: agm003646571 · Space group: P4/mmm (#123)

Basic Information

Formula
Li4TmTl5
Alex-ID
agm003646571
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
222.14
ų
Cell a
3.5575
Å
Cell b
3.5575
Å
Cell c
17.5526
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4TmTl5
Li
4.00 · 40.0%
Tm
1.00 · 10.0%
Tl
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.2359
eV/atom
Corrected total energy
-26.3172
eV
Raw total energy
-26.3172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
4.9987
Total magnetisation
0.2070
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

LiTmTl2 LiTl

Computed at

2022-04-06 18:59:06.744759

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: agm003646571).

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 agm003646571
data_agm003646571
_cell_length_a     3.55750
_cell_length_b     3.55750
_cell_length_c     17.55261
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.14296
_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
  Li1 Li 0.00000 0.00000 0.20932 1.00000
  Li2 Li 0.00000 0.00000 0.40113 1.00000
  Li3 Li 0.00000 0.00000 0.59887 1.00000
  Li4 Li 0.00000 0.00000 0.79068 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.11741 1.00000
  Tl2 Tl 0.50000 0.50000 0.30494 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.50000 0.50000 0.69506 1.00000
  Tl5 Tl 0.50000 0.50000 0.88259 1.00000
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