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La6Tl2Ni

Alexandria ALEX

Alex-ID: agm003494594 · Space group: Pnnm (#58)

Basic Information

Formula
La6Tl2Ni
Alex-ID
agm003494594
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
577.63
ų
Cell a
5.6455
Å
Cell b
9.6622
Å
Cell c
10.5892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Tl2Ni
La
12.00 · 66.7%
Tl
4.00 · 22.2%
Ni
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-0.2440
eV/atom
Corrected total energy
-84.5540
eV
Raw total energy
-84.5540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0480
eV
DOS at Fermi level
12.3960
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_943_spg58

Decomposition

La3Tl La3Ni4 La5Tl3

Computed at

2022-03-10 16:34:06.693887

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: agm003494594).

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 agm003494594
data_agm003494594
_cell_length_a     5.64554
_cell_length_b     9.66224
_cell_length_c     10.58920
_cell_angle_alpha  90.00071
_cell_angle_beta   89.99728
_cell_angle_gamma  90.00002
_cell_volume       577.62573
_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 0.99997 0.99063 0.20801 1.00000
  La2 La 0.00008 0.73802 0.56384 1.00000
  La3 La 0.00008 0.63812 0.92936 1.00000
  La4 La 0.49992 0.13808 0.57064 1.00000
  La5 La 0.49992 0.23798 0.93613 1.00000
  La6 La 0.50003 0.49063 0.29201 1.00000
  La7 La 0.00003 0.00937 0.79199 1.00000
  La8 La 0.99992 0.26198 0.43616 1.00000
  La9 La 0.99992 0.36188 0.07064 1.00000
  La10 La 0.50008 0.86192 0.42936 1.00000
  La11 La 0.50008 0.76202 0.06387 1.00000
  La12 La 0.49997 0.50937 0.70799 1.00000
  Tl1 Tl 0.99988 0.34050 0.74306 1.00000
  Tl2 Tl 0.50012 0.84052 0.75692 1.00000
  Tl3 Tl 0.49988 0.15948 0.24308 1.00000
  Tl4 Tl 0.00012 0.65950 0.25694 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
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