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Li(ZrSi)2

Alexandria ALEX

Alex-ID: agm002159062 · Space group: P4/mbm (#127)

Basic Information

Formula
Li(ZrSi)2
Alex-ID
agm002159062
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
176.36
ų
Cell a
3.8884
Å
Cell b
6.7346
Å
Cell c
6.7346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(ZrSi)2
Si
4.00 · 40.0%
Zr
4.00 · 40.0%
Li
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.6544
eV/atom
Corrected total energy
-66.2563
eV
Raw total energy
-66.2563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

ZrSi Li

Computed at

2023-03-26 04:47:57.940349

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: agm002159062).

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 agm002159062
data_agm002159062
_cell_length_a     3.88844
_cell_length_b     6.73463
_cell_length_c     6.73463
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.36097
_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
  Si1 Si 0.00000 0.87594 0.62406 1.00000
  Si2 Si 0.00000 0.12406 0.37594 1.00000
  Si3 Si 0.00000 0.37594 0.87594 1.00000
  Si4 Si 0.00000 0.62406 0.12406 1.00000
  Zr1 Zr 0.50000 0.67702 0.82298 1.00000
  Zr2 Zr 0.50000 0.32298 0.17702 1.00000
  Zr3 Zr 0.50000 0.17702 0.67702 1.00000
  Zr4 Zr 0.50000 0.82298 0.32298 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
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