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LiTm4Tl7

Alexandria ALEX

Alex-ID: agm003667527 · Space group: C2/m (#12)

Basic Information

Formula
LiTm4Tl7
Alex-ID
agm003667527
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.94
ų
Cell a
5.3001
Å
Cell b
9.1459
Å
Cell c
7.9028
Å
α angle
81.69
°
β angle
70.41
°
γ angle
73.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTm4Tl7
Li
1.00 · 8.3%
Tm
4.00 · 33.3%
Tl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1466
eV/atom
Formation energy
-0.1128
eV/atom
Corrected total energy
-37.7176
eV
Raw total energy
-37.7176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
4.6047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

LiTm2Tl3 TmTl TmTl3

Computed at

2022-04-20 10:36:17.682092

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: agm003667527).

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 agm003667527
data_agm003667527
_cell_length_a     5.30010
_cell_length_b     9.14586
_cell_length_c     7.90282
_cell_angle_alpha  81.69216
_cell_angle_beta   70.40744
_cell_angle_gamma  73.15678
_cell_volume       344.94259
_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 0.00000 1.00000
  Tm1 Tm 0.58109 0.20214 0.63567 1.00000
  Tm2 Tm 0.41891 0.79786 0.36433 1.00000
  Tm3 Tm 0.70623 0.65193 0.93561 1.00000
  Tm4 Tm 0.29377 0.34807 0.06439 1.00000
  Tl1 Tl 0.78458 0.85292 0.57792 1.00000
  Tl2 Tl 0.21542 0.14708 0.42208 1.00000
  Tl3 Tl 0.06612 0.69448 0.17328 1.00000
  Tl4 Tl 0.93388 0.30552 0.82672 1.00000
  Tl5 Tl 0.36071 0.57584 0.70274 1.00000
  Tl6 Tl 0.50000 0.00000 0.00000 1.00000
  Tl7 Tl 0.63929 0.42416 0.29726 1.00000
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