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LaTlNi

Alexandria ALEX

Alex-ID: agm005669754 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LaTlNi
Alex-ID
agm005669754
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
146.25
ų
Cell a
4.3690
Å
Cell b
3.8401
Å
Cell c
8.9263
Å
α angle
102.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTlNi
La
2.00 · 33.3%
Tl
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
-0.3479
eV/atom
Corrected total energy
-28.2425
eV
Raw total energy
-28.2425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
4.7410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

La3Ni4 LaTl3 LaNi5

Computed at

2023-06-17 22:34:01.470810

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: agm005669754).

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 agm005669754
data_agm005669754
_cell_length_a     4.36896
_cell_length_b     3.84014
_cell_length_c     8.92626
_cell_angle_alpha  102.42161
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.25396
_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 0.25000 0.91154 0.82308 1.00000
  La2 La 0.75000 0.08846 0.17692 1.00000
  Tl1 Tl 0.75000 0.29604 0.59208 1.00000
  Tl2 Tl 0.25000 0.70396 0.40792 1.00000
  Ni1 Ni 0.25000 0.54004 0.08008 1.00000
  Ni2 Ni 0.75000 0.45996 0.91992 1.00000
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