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Li4Tm3Tl4

Alexandria ALEX

Alex-ID: agm003380977 · Space group: Immm (#71)

Basic Information

Formula
Li4Tm3Tl4
Alex-ID
agm003380977
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
254.23
ų
Cell a
4.8491
Å
Cell b
3.4492
Å
Cell c
15.4885
Å
α angle
96.39
°
β angle
99.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Tm3Tl4
Li
4.00 · 36.4%
Tm
3.00 · 27.3%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.2489
eV/atom
Corrected total energy
-33.2725
eV
Raw total energy
-33.2725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

LiTmTl Li8Tl3 LiTmTl2

Computed at

2022-02-09 04:19:08.901721

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: agm003380977).

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 agm003380977
data_agm003380977
_cell_length_a     4.84911
_cell_length_b     3.44917
_cell_length_c     15.48852
_cell_angle_alpha  96.39291
_cell_angle_beta   99.00606
_cell_angle_gamma  90.00000
_cell_volume       254.22694
_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 0.26027 0.26027 0.52054 1.00000
  Li2 Li 0.09252 0.59253 0.18505 1.00000
  Li3 Li 0.90748 0.40747 0.81495 1.00000
  Li4 Li 0.73973 0.73973 0.47946 1.00000
  Tm1 Tm 0.35602 0.85602 0.71204 1.00000
  Tm2 Tm 0.64398 0.14398 0.28796 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.81663 0.31663 0.63326 1.00000
  Tl2 Tl 0.44845 0.44845 0.89689 1.00000
  Tl3 Tl 0.55155 0.55155 0.10311 1.00000
  Tl4 Tl 0.18337 0.68337 0.36674 1.00000
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