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Li2Pm(NiSn)2

Alexandria ALEX

Alex-ID: agm024609874 · Space group: R-3m (#166)

Basic Information

Formula
Li2Pm(NiSn)2
Alex-ID
agm024609874
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
127.11
ų
Cell a
7.6736
Å
Cell b
7.6736
Å
Cell c
7.6736
Å
α angle
34.17
°
β angle
34.17
°
γ angle
34.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pm(NiSn)2
Li
2.00 · 28.6%
Pm
1.00 · 14.3%
Ni
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.4412
eV/atom
Corrected total energy
-31.2402
eV
Raw total energy
-31.2402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

PmNiSn Li3(NiSn)2 LiPmNiSn

Computed at

2025-04-18 12:11:01

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: agm024609874).

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 agm024609874
data_agm024609874
_cell_length_a     7.67359
_cell_length_b     7.67359
_cell_length_c     7.67359
_cell_angle_alpha  34.17272
_cell_angle_beta   34.17272
_cell_angle_gamma  34.17272
_cell_volume       127.10871
_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 0.14808 0.14808 0.14808 1.00000
  Li2 Li 0.85192 0.85192 0.85192 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.73589 0.73589 0.73589 1.00000
  Ni2 Ni 0.26411 0.26411 0.26411 1.00000
  Sn1 Sn 0.57552 0.57552 0.57552 1.00000
  Sn2 Sn 0.42448 0.42448 0.42448 1.00000
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