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Li3(NdTl2)2

Alexandria ALEX

Alex-ID: agm005637293 · Space group: C2/m (#12)

Basic Information

Formula
Li3(NdTl2)2
Alex-ID
agm005637293
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.88
ų
Cell a
5.0511
Å
Cell b
5.3186
Å
Cell c
9.6228
Å
α angle
79.81
°
β angle
90.00
°
γ angle
61.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(NdTl2)2
Li
3.00 · 33.3%
Nd
2.00 · 22.2%
Tl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.2859
eV/atom
Corrected total energy
-27.3248
eV
Raw total energy
-27.3248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_773_spg12

Decomposition

Li8Tl3 LiNdTl2 NdTl

Computed at

2023-06-27 09:26:33.883168

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: agm005637293).

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 agm005637293
data_agm005637293
_cell_length_a     5.05107
_cell_length_b     5.31864
_cell_length_c     9.62278
_cell_angle_alpha  79.81339
_cell_angle_beta   89.99990
_cell_angle_gamma  61.65426
_cell_volume       222.87735
_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 0.38453 0.23083 0.41074 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.61547 0.76917 0.58926 1.00000
  Nd1 Nd 0.28871 0.42248 0.75852 1.00000
  Nd2 Nd 0.71129 0.57752 0.24148 1.00000
  Tl1 Tl 0.64081 0.71828 0.89701 1.00000
  Tl2 Tl 0.07753 0.84506 0.37936 1.00000
  Tl3 Tl 0.92247 0.15494 0.62064 1.00000
  Tl4 Tl 0.35919 0.28172 0.10299 1.00000
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