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Li4Nd3Tl4

Alexandria ALEX

Alex-ID: agm003380974 · Space group: Immm (#71)

Basic Information

Formula
Li4Nd3Tl4
Alex-ID
agm003380974
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
276.90
ų
Cell a
3.5629
Å
Cell b
4.9928
Å
Cell c
15.8677
Å
α angle
80.89
°
β angle
83.55
°
γ angle
89.99
°

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
0.0184
eV/atom
Formation energy
-0.2865
eV/atom
Corrected total energy
-34.5895
eV
Raw total energy
-34.5895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7742
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Li8Tl3 LiNdTl NdTl

Computed at

2022-02-09 04:16:19.348574

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: agm003380974).

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 agm003380974
data_agm003380974
_cell_length_a     3.56293
_cell_length_b     4.99281
_cell_length_c     15.86772
_cell_angle_alpha  80.89283
_cell_angle_beta   83.54969
_cell_angle_gamma  89.99493
_cell_volume       276.90345
_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 0.59414 0.09405 0.81346 1.00000
  Li2 Li 0.25856 0.25897 0.48135 1.00000
  Li3 Li 0.74149 0.74110 0.51861 1.00000
  Li4 Li 0.40587 0.90595 0.18656 1.00000
  Nd1 Nd 0.14387 0.64439 0.71281 1.00000
  Nd2 Nd 0.85615 0.35564 0.28719 1.00000
  Nd3 Nd 0.00001 0.99999 0.00002 1.00000
  Tl1 Tl 0.55134 0.55169 0.89771 1.00000
  Tl2 Tl 0.44867 0.44830 0.10233 1.00000
  Tl3 Tl 0.31452 0.81349 0.37122 1.00000
  Tl4 Tl 0.68552 0.18656 0.62875 1.00000
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