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La3TlNi

Alexandria ALEX

Alex-ID: agm005801465 · Space group: C2/m (#12)

Basic Information

Formula
La3TlNi
Alex-ID
agm005801465
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.39
ų
Cell a
5.3210
Å
Cell b
6.6799
Å
Cell c
9.6688
Å
α angle
75.72
°
β angle
74.03
°
γ angle
66.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3TlNi
La
6.00 · 60.0%
Tl
2.00 · 20.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-0.2879
eV/atom
Corrected total energy
-48.7443
eV
Raw total energy
-48.7443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
8.6404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5566_spg2

Decomposition

La3Tl La5Tl3 La3Ni4

Computed at

2023-07-05 00:35:15.386201

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: agm005801465).

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 agm005801465
data_agm005801465
_cell_length_a     5.32104
_cell_length_b     6.67993
_cell_length_c     9.66881
_cell_angle_alpha  75.72251
_cell_angle_beta   74.02813
_cell_angle_gamma  66.52894
_cell_volume       299.38525
_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 0.87187 0.98439 0.27188 1.00000
  La2 La 0.12813 0.01561 0.72812 1.00000
  La3 La 0.62405 0.69284 0.05906 1.00000
  La4 La 0.37595 0.30716 0.94094 1.00000
  La5 La 0.85867 0.61293 0.66973 1.00000
  La6 La 0.14133 0.38707 0.33027 1.00000
  Tl1 Tl 0.41750 0.74082 0.42419 1.00000
  Tl2 Tl 0.58250 0.25918 0.57581 1.00000
  Ni1 Ni 0.10369 0.77050 0.02212 1.00000
  Ni2 Ni 0.89631 0.22950 0.97788 1.00000
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