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La2Tm(SiNi4)3

Alexandria ALEX

Alex-ID: agm004496313 · Space group: R-3m (#166)

Basic Information

Formula
La2Tm(SiNi4)3
Alex-ID
agm004496313
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
256.34
ų
Cell a
6.3754
Å
Cell b
6.3754
Å
Cell c
6.3754
Å
α angle
85.00
°
β angle
85.00
°
γ angle
85.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tm(SiNi4)3
La
2.00 · 11.1%
Tm
1.00 · 5.6%
Si
3.00 · 16.7%
Ni
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3764
eV/atom
Formation energy
-0.1944
eV/atom
Corrected total energy
-103.5016
eV
Raw total energy
-103.5016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_106_spg166

Decomposition

TmSiNi4 LaSiNi4

Computed at

2022-06-21 01:06:55.033774

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: agm004496313).

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 agm004496313
data_agm004496313
_cell_length_a     6.37542
_cell_length_b     6.37542
_cell_length_c     6.37542
_cell_angle_alpha  84.99854
_cell_angle_beta   84.99854
_cell_angle_gamma  84.99854
_cell_volume       256.33786
_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 0.63918 0.63918 0.63918 1.00000
  La2 La 0.36082 0.36082 0.36082 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  Si3 Si 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.37542 0.37542 0.92127 1.00000
  Ni2 Ni 0.80771 0.80771 0.31182 1.00000
  Ni3 Ni 0.31182 0.80771 0.80771 1.00000
  Ni4 Ni 0.92127 0.37542 0.37542 1.00000
  Ni5 Ni 0.80771 0.31182 0.80771 1.00000
  Ni6 Ni 0.37542 0.92127 0.37542 1.00000
  Ni7 Ni 0.62458 0.62458 0.07873 1.00000
  Ni8 Ni 0.19229 0.19229 0.68818 1.00000
  Ni9 Ni 0.68818 0.19229 0.19229 1.00000
  Ni10 Ni 0.07873 0.62458 0.62458 1.00000
  Ni11 Ni 0.19229 0.68818 0.19229 1.00000
  Ni12 Ni 0.62458 0.07873 0.62458 1.00000
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