Navigation

HEAS Data Platform · Materials Science Database

Li2Sm2Ni15

Alexandria ALEX

Alex-ID: agm005548865 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2Sm2Ni15
Alex-ID
agm005548865
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
245.33
ų
Cell a
6.2997
Å
Cell b
6.2997
Å
Cell c
6.2997
Å
α angle
83.36
°
β angle
83.36
°
γ angle
83.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Sm2Ni15
Li
2.00 · 10.5%
Sm
2.00 · 10.5%
Ni
15.00 · 78.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2092
eV/atom
Corrected total energy
-104.0087
eV
Raw total energy
-104.0087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
22.0832
Total magnetisation
5.1173
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

Li2Sm2Ni15

Computed at

2023-06-02 03:25:11.964135

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: agm005548865).

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 agm005548865
data_agm005548865
_cell_length_a     6.29967
_cell_length_b     6.29967
_cell_length_c     6.29967
_cell_angle_alpha  83.35840
_cell_angle_beta   83.35840
_cell_angle_gamma  83.35841
_cell_volume       245.33483
_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 0.09313 0.09313 0.09313 1.00000
  Li2 Li 0.90687 0.90687 0.90687 1.00000
  Sm1 Sm 0.34271 0.34271 0.34271 1.00000
  Sm2 Sm 0.65729 0.65729 0.65729 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.69850 0.30150 1.00000
  Ni5 Ni 0.69850 0.30150 0.00000 1.00000
  Ni6 Ni 0.30150 1.00000 0.69850 1.00000
  Ni7 Ni 0.30150 0.69850 1.00000 1.00000
  Ni8 Ni 0.69850 0.00000 0.30150 1.00000
  Ni9 Ni 1.00000 0.30150 0.69850 1.00000
  Ni10 Ni 0.15729 0.65761 0.65761 1.00000
  Ni11 Ni 0.65761 0.65761 0.15729 1.00000
  Ni12 Ni 0.65761 0.15729 0.65761 1.00000
  Ni13 Ni 0.84271 0.34239 0.34239 1.00000
  Ni14 Ni 0.34239 0.34239 0.84271 1.00000
  Ni15 Ni 0.34239 0.84271 0.34239 1.00000
Get direct link