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La5(NdTl)2

Alexandria ALEX

Alex-ID: agm009946552 · Space group: P-1 (#2)

Basic Information

Formula
La5(NdTl)2
Alex-ID
agm009946552
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
308.85
ų
Cell a
6.6258
Å
Cell b
6.7065
Å
Cell c
7.0996
Å
α angle
82.29
°
β angle
91.01
°
γ angle
81.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(NdTl)2
La
5.00 · 55.6%
Nd
2.00 · 22.2%
Tl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-0.1507
eV/atom
Corrected total energy
-40.2707
eV
Raw total energy
-40.2707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_503_spg2

Decomposition

La3Tl La5Tl3 Nd

Computed at

2024-03-28 14:18:38

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: agm009946552).

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 agm009946552
data_agm009946552
_cell_length_a     6.62582
_cell_length_b     6.70651
_cell_length_c     7.09957
_cell_angle_alpha  82.29013
_cell_angle_beta   91.01360
_cell_angle_gamma  81.35851
_cell_volume       308.84591
_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 0.09518 0.53810 0.76146 1.00000
  La2 La 0.90482 0.46190 0.23854 1.00000
  La3 La 0.54427 0.76446 0.84911 1.00000
  La4 La 0.45573 0.23554 0.15089 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.61893 0.27296 0.64908 1.00000
  Nd2 Nd 0.38107 0.72704 0.35092 1.00000
  Tl1 Tl 0.17787 0.10871 0.56431 1.00000
  Tl2 Tl 0.82213 0.89129 0.43569 1.00000
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