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Li(Tm3Ni)2

Alexandria ALEX

Alex-ID: agm005803298 · Space group: Immm (#71)

Basic Information

Formula
Li(Tm3Ni)2
Alex-ID
agm005803298
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
430.21
ų
Cell a
8.2461
Å
Cell b
8.2461
Å
Cell c
8.2461
Å
α angle
105.74
°
β angle
110.72
°
γ angle
112.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Tm3Ni)2
Li
2.00 · 11.1%
Tm
12.00 · 66.7%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.2145
eV/atom
Corrected total energy
-84.4814
eV
Raw total energy
-84.4814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
22.9043
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Tm3Ni Li

Computed at

2023-07-08 14:28:05.821692

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: agm005803298).

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 agm005803298
data_agm005803298
_cell_length_a     8.24607
_cell_length_b     8.24607
_cell_length_c     8.24607
_cell_angle_alpha  105.73856
_cell_angle_beta   110.71696
_cell_angle_gamma  112.02431
_cell_volume       430.21467
_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
  Li1 Li 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.53244 0.71447 0.81796 1.00000
  Tm2 Tm 0.46756 0.28553 0.18204 1.00000
  Tm3 Tm 0.10349 0.28553 0.81796 1.00000
  Tm4 Tm 0.89651 0.71447 0.18204 1.00000
  Tm5 Tm 0.80319 0.76742 0.57061 1.00000
  Tm6 Tm 0.19681 0.23258 0.42939 1.00000
  Tm7 Tm 0.19681 0.76742 0.96423 1.00000
  Tm8 Tm 0.80319 0.23258 0.03577 1.00000
  Tm9 Tm 0.69129 0.37107 0.67977 1.00000
  Tm10 Tm 0.30871 0.62893 0.32023 1.00000
  Tm11 Tm 0.30871 0.98848 0.67977 1.00000
  Tm12 Tm 0.69129 0.01152 0.32023 1.00000
  Ni1 Ni 0.50000 0.37974 0.87974 1.00000
  Ni2 Ni 0.50000 0.62026 0.12026 1.00000
  Ni3 Ni 0.65504 1.00000 0.65504 1.00000
  Ni4 Ni 0.34496 0.00000 0.34496 1.00000
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