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Li7Nd3Si4

Alexandria ALEX

Alex-ID: agm005696576 · Space group: C2/m (#12)

Basic Information

Formula
Li7Nd3Si4
Alex-ID
agm005696576
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.53
ų
Cell a
4.5274
Å
Cell b
8.5266
Å
Cell c
8.5902
Å
α angle
58.17
°
β angle
74.72
°
γ angle
74.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Nd3Si4
Li
7.00 · 50.0%
Nd
3.00 · 21.4%
Si
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.4028
eV/atom
Corrected total energy
-55.0459
eV
Raw total energy
-55.0459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1307
eV
DOS at Fermi level
3.2756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_55_spg12

Decomposition

Li17Si4 Li8Nd7Si10 LiNdSi

Computed at

2023-06-29 16:43:04.467015

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: agm005696576).

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 agm005696576
data_agm005696576
_cell_length_a     4.52741
_cell_length_b     8.52662
_cell_length_c     8.59015
_cell_angle_alpha  58.17333
_cell_angle_beta   74.72076
_cell_angle_gamma  74.60410
_cell_volume       268.53499
_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 0.33206 0.82512 0.51077 1.00000
  Li2 Li 0.51581 0.17230 0.79607 1.00000
  Li3 Li 0.85608 0.33498 0.95287 1.00000
  Li4 Li 0.66794 0.17488 0.48923 1.00000
  Li5 Li 0.14392 0.66502 0.04713 1.00000
  Li6 Li 0.00000 0.00000 0.00000 1.00000
  Li7 Li 0.48419 0.82770 0.20393 1.00000
  Nd1 Nd 0.26902 0.23762 0.22434 1.00000
  Nd2 Nd 0.73098 0.76238 0.77566 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.63779 0.50843 0.21598 1.00000
  Si2 Si 0.36221 0.49157 0.78402 1.00000
  Si3 Si 0.86649 0.94465 0.32237 1.00000
  Si4 Si 0.13351 0.05535 0.67763 1.00000
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