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Li2Pr(NdSi)2

Alexandria ALEX

Alex-ID: agm004547232 · Space group: R-3m (#166)

Basic Information

Formula
Li2Pr(NdSi)2
Alex-ID
agm004547232
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.39
ų
Cell a
4.5411
Å
Cell b
4.5411
Å
Cell c
9.6249
Å
α angle
76.36
°
β angle
76.36
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pr(NdSi)2
Li
2.00 · 28.6%
Pr
1.00 · 14.3%
Nd
2.00 · 28.6%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-0.3807
eV/atom
Corrected total energy
-31.6671
eV
Raw total energy
-31.6671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

LiNdSi Pr

Computed at

2022-06-22 06:28:34.665446

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: agm004547232).

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 agm004547232
data_agm004547232
_cell_length_a     4.54109
_cell_length_b     4.54109
_cell_length_c     9.62486
_cell_angle_alpha  76.35507
_cell_angle_beta   76.35507
_cell_angle_gamma  60.00000
_cell_volume       165.38809
_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 0.59910 0.59910 0.20271 1.00000
  Li2 Li 0.40090 0.40090 0.79729 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.12759 0.12759 0.61725 1.00000
  Nd2 Nd 0.87241 0.87241 0.38275 1.00000
  Si1 Si 0.73705 0.73705 0.78884 1.00000
  Si2 Si 0.26295 0.26295 0.21116 1.00000
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