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Li4Nd3Tl4

Alexandria ALEX

Alex-ID: agm005696792 · Space group: Immm (#71)

Basic Information

Formula
Li4Nd3Tl4
Alex-ID
agm005696792
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
274.72
ų
Cell a
4.8228
Å
Cell b
7.4590
Å
Cell c
8.8342
Å
α angle
114.97
°
β angle
105.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Nd3Tl4
Li
4.00 · 36.4%
Nd
3.00 · 27.3%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.2752
eV/atom
Corrected total energy
-34.4647
eV
Raw total energy
-34.4647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

Li8Tl3 LiNdTl NdTl

Computed at

2023-06-29 20:44:24.441108

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: agm005696792).

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 agm005696792
data_agm005696792
_cell_length_a     4.82276
_cell_length_b     7.45899
_cell_length_c     8.83421
_cell_angle_alpha  114.97135
_cell_angle_beta   105.84046
_cell_angle_gamma  90.00000
_cell_volume       274.71525
_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 0.32543 0.14016 0.65087 1.00000
  Li2 Li 0.67457 0.48930 0.34913 1.00000
  Li3 Li 0.67457 0.85984 0.34913 1.00000
  Li4 Li 0.32543 0.51070 0.65087 1.00000
  Nd1 Nd 0.12129 0.12129 0.24259 1.00000
  Nd2 Nd 0.87871 0.87871 0.75741 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.22042 0.72042 0.44084 1.00000
  Tl2 Tl 0.77958 0.27958 0.55916 1.00000
  Tl3 Tl 0.50000 0.79196 0.00000 1.00000
  Tl4 Tl 0.50000 0.20804 1.00000 1.00000
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