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La5Nd5Tl2

Alexandria ALEX

Alex-ID: agm003374535 · Space group: C2/m (#12)

Basic Information

Formula
La5Nd5Tl2
Alex-ID
agm003374535
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.72
ų
Cell a
5.5180
Å
Cell b
6.4238
Å
Cell c
17.0323
Å
α angle
125.89
°
β angle
90.00
°
γ angle
115.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Nd5Tl2
La
5.00 · 41.7%
Nd
5.00 · 41.7%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-0.0603
eV/atom
Corrected total energy
-53.9553
eV
Raw total energy
-53.9553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
16.5357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_72_spg12

Decomposition

La3Tl La5Tl3 Nd

Computed at

2022-02-08 19:29:18.534349

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: agm003374535).

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 agm003374535
data_agm003374535
_cell_length_a     5.51799
_cell_length_b     6.42382
_cell_length_c     17.03232
_cell_angle_alpha  125.89065
_cell_angle_beta   90.00000
_cell_angle_gamma  115.43547
_cell_volume       414.71832
_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
  La1 La 0.50000 0.00000 0.50000 1.00000
  La2 La 0.64578 0.29156 0.99027 1.00000
  La3 La 0.72486 0.44972 0.30892 1.00000
  La4 La 0.27514 0.55028 0.69108 1.00000
  La5 La 0.35422 0.70844 0.00973 1.00000
  Nd1 Nd 0.12578 0.25155 0.42627 1.00000
  Nd2 Nd 0.64003 0.28006 0.76469 1.00000
  Nd3 Nd 0.35997 0.71994 0.23531 1.00000
  Nd4 Nd 0.87422 0.74845 0.57373 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.98906 0.97812 0.80357 1.00000
  Tl2 Tl 0.01094 0.02188 0.19643 1.00000
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