Li12Si7
Alexandria ALEXAlex-ID: agm005270307 · Space group: Pnma (#62)
Basic Information
Formula
Li12Si7
Alex-ID
agm005270307
Elements
2
Sites
152
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
2,395.32
ų
Cell a
8.5248
Å
Cell b
14.3189
Å
Cell c
19.6232
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li12Si7
Li
96.00 · 63.2%
Si
56.00 · 36.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.2399
eV/atom
Corrected total energy
-523.8876
eV
Raw total energy
-523.8876
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0853
eV
DOS at Fermi level
13.1440
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A7B12_8_spg62
Decomposition
Li12Si7
Computed at
2023-03-23 00:39:53.629807
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: agm005270307).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005270307
data_agm005270307
_cell_length_a 8.52478
_cell_length_b 14.31894
_cell_length_c 19.62323
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2395.32442
_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 0.66464 0.83319 0.25000 1.00000
Li2 Li 0.16464 0.66681 0.25000 1.00000
Li3 Li 0.83536 0.33319 0.75000 1.00000
Li4 Li 0.33536 0.16681 0.75000 1.00000
Li5 Li 0.61196 0.63188 0.25000 1.00000
Li6 Li 0.11196 0.86812 0.25000 1.00000
Li7 Li 0.88804 0.13188 0.75000 1.00000
Li8 Li 0.38804 0.36812 0.75000 1.00000
Li9 Li 0.49744 0.47239 0.37523 1.00000
Li10 Li 0.99744 0.02761 0.12477 1.00000
Li11 Li 0.00256 0.97239 0.62477 1.00000
Li12 Li 0.50256 0.52761 0.87523 1.00000
Li13 Li 0.50256 0.52761 0.62477 1.00000
Li14 Li 0.00256 0.97239 0.87523 1.00000
Li15 Li 0.99744 0.02761 0.37523 1.00000
Li16 Li 0.49744 0.47239 0.12477 1.00000
Li17 Li 0.84339 0.49542 0.38869 1.00000
Li18 Li 0.34339 0.00458 0.11131 1.00000
Li19 Li 0.65661 0.99542 0.61131 1.00000
Li20 Li 0.15661 0.50458 0.88869 1.00000
Li21 Li 0.15661 0.50458 0.61131 1.00000
Li22 Li 0.65661 0.99542 0.88869 1.00000
Li23 Li 0.34339 0.00458 0.38869 1.00000
Li24 Li 0.84339 0.49542 0.11131 1.00000
Li25 Li 0.87627 0.65956 0.16550 1.00000
Li26 Li 0.37627 0.84044 0.33450 1.00000
Li27 Li 0.62373 0.15956 0.83450 1.00000
Li28 Li 0.12373 0.34044 0.66550 1.00000
Li29 Li 0.12373 0.34044 0.83450 1.00000
Li30 Li 0.62373 0.15956 0.66550 1.00000
Li31 Li 0.37627 0.84044 0.16550 1.00000
Li32 Li 0.87627 0.65956 0.33450 1.00000
Li33 Li 0.37012 0.93409 0.97226 1.00000
Li34 Li 0.87012 0.56591 0.52774 1.00000
Li35 Li 0.12988 0.43409 0.02774 1.00000
Li36 Li 0.62988 0.06591 0.47226 1.00000
Li37 Li 0.62988 0.06591 0.02774 1.00000
Li38 Li 0.12988 0.43409 0.47226 1.00000
Li39 Li 0.87012 0.56591 0.97226 1.00000
Li40 Li 0.37012 0.93409 0.52774 1.00000
Li41 Li 0.63029 0.26311 0.11263 1.00000
Li42 Li 0.13029 0.23689 0.38737 1.00000
Li43 Li 0.86971 0.76311 0.88737 1.00000
Li44 Li 0.36971 0.73689 0.61263 1.00000
Li45 Li 0.36971 0.73689 0.88737 1.00000
Li46 Li 0.86971 0.76311 0.61263 1.00000
Li47 Li 0.13029 0.23689 0.11263 1.00000
Li48 Li 0.63029 0.26311 0.38737 1.00000
Li49 Li 0.36685 0.56753 0.99515 1.00000
Li50 Li 0.86685 0.93247 0.50485 1.00000
Li51 Li 0.13315 0.06753 0.00485 1.00000
Li52 Li 0.63315 0.43247 0.49515 1.00000
Li53 Li 0.63315 0.43247 0.00485 1.00000
Li54 Li 0.13315 0.06753 0.49515 1.00000
Li55 Li 0.86685 0.93247 0.99515 1.00000
Li56 Li 0.36685 0.56753 0.50485 1.00000
Li57 Li 0.37227 0.63843 0.14437 1.00000
Li58 Li 0.87227 0.86157 0.35563 1.00000
Li59 Li 0.12773 0.13843 0.85563 1.00000
Li60 Li 0.62773 0.36157 0.64437 1.00000
Li61 Li 0.62773 0.36157 0.85563 1.00000
Li62 Li 0.12773 0.13843 0.64437 1.00000
Li63 Li 0.87227 0.86157 0.14437 1.00000
Li64 Li 0.37227 0.63843 0.35563 1.00000
Li65 Li 0.87092 0.74359 0.03161 1.00000
Li66 Li 0.37092 0.75641 0.46839 1.00000
Li67 Li 0.62908 0.24359 0.96839 1.00000
Li68 Li 0.12908 0.25641 0.53161 1.00000
Li69 Li 0.12908 0.25641 0.96839 1.00000
Li70 Li 0.62908 0.24359 0.53161 1.00000
Li71 Li 0.37092 0.75641 0.03161 1.00000
Li72 Li 0.87092 0.74359 0.46839 1.00000
Li73 Li 0.13770 0.47774 0.32879 1.00000
Li74 Li 0.63770 0.02226 0.17121 1.00000
Li75 Li 0.36230 0.97774 0.67121 1.00000
Li76 Li 0.86230 0.52226 0.82879 1.00000
Li77 Li 0.86230 0.52226 0.67121 1.00000
Li78 Li 0.36230 0.97774 0.82879 1.00000
Li79 Li 0.63770 0.02226 0.32879 1.00000
Li80 Li 0.13770 0.47774 0.17121 1.00000
Li81 Li 0.86236 0.16171 0.31164 1.00000
Li82 Li 0.36236 0.33829 0.18836 1.00000
Li83 Li 0.63764 0.66171 0.68836 1.00000
Li84 Li 0.13764 0.83829 0.81164 1.00000
Li85 Li 0.13764 0.83829 0.68836 1.00000
Li86 Li 0.63764 0.66171 0.81164 1.00000
Li87 Li 0.36236 0.33829 0.31164 1.00000
Li88 Li 0.86236 0.16171 0.18836 1.00000
Li89 Li 0.60961 0.84409 0.81334 1.00000
Li90 Li 0.10961 0.65591 0.68666 1.00000
Li91 Li 0.89039 0.34409 0.18666 1.00000
Li92 Li 0.39039 0.15591 0.31334 1.00000
Li93 Li 0.39039 0.15591 0.18666 1.00000
Li94 Li 0.89039 0.34409 0.31334 1.00000
Li95 Li 0.10961 0.65591 0.81334 1.00000
Li96 Li 0.60961 0.84409 0.68666 1.00000
Si1 Si 0.61579 0.49230 0.75000 1.00000
Si2 Si 0.11579 0.00770 0.75000 1.00000
Si3 Si 0.88421 0.99230 0.25000 1.00000
Si4 Si 0.38421 0.50770 0.25000 1.00000
Si5 Si 0.12333 0.48834 0.75000 1.00000
Si6 Si 0.62333 0.01166 0.75000 1.00000
Si7 Si 0.37667 0.98834 0.25000 1.00000
Si8 Si 0.87667 0.51166 0.25000 1.00000
Si9 Si 0.37198 0.73635 0.75000 1.00000
Si10 Si 0.87198 0.76365 0.75000 1.00000
Si11 Si 0.12802 0.23635 0.25000 1.00000
Si12 Si 0.62802 0.26365 0.25000 1.00000
Si13 Si 0.36777 0.57024 0.75000 1.00000
Si14 Si 0.86777 0.92976 0.75000 1.00000
Si15 Si 0.13223 0.07024 0.25000 1.00000
Si16 Si 0.63223 0.42976 0.25000 1.00000
Si17 Si 0.12370 0.75162 0.36787 1.00000
Si18 Si 0.62370 0.74838 0.13213 1.00000
Si19 Si 0.37630 0.25162 0.63213 1.00000
Si20 Si 0.87630 0.24838 0.86787 1.00000
Si21 Si 0.87630 0.24838 0.63213 1.00000
Si22 Si 0.37630 0.25162 0.86787 1.00000
Si23 Si 0.62370 0.74838 0.36787 1.00000
Si24 Si 0.12370 0.75162 0.13213 1.00000
Si25 Si 0.10604 0.61377 0.43509 1.00000
Si26 Si 0.60604 0.88623 0.06491 1.00000
Si27 Si 0.39396 0.11377 0.56491 1.00000
Si28 Si 0.89396 0.38623 0.93509 1.00000
Si29 Si 0.89396 0.38623 0.56491 1.00000
Si30 Si 0.39396 0.11377 0.93509 1.00000
Si31 Si 0.60604 0.88623 0.43509 1.00000
Si32 Si 0.10604 0.61377 0.06491 1.00000
Si33 Si 0.11783 0.66626 0.55065 1.00000
Si34 Si 0.61783 0.83374 0.94935 1.00000
Si35 Si 0.38217 0.16626 0.44935 1.00000
Si36 Si 0.88217 0.33374 0.05065 1.00000
Si37 Si 0.88217 0.33374 0.44935 1.00000
Si38 Si 0.38217 0.16626 0.05065 1.00000
Si39 Si 0.61783 0.83374 0.55065 1.00000
Si40 Si 0.11783 0.66626 0.94935 1.00000
Si41 Si 0.11976 0.83129 0.55325 1.00000
Si42 Si 0.61976 0.66871 0.94675 1.00000
Si43 Si 0.38024 0.33129 0.44675 1.00000
Si44 Si 0.88024 0.16871 0.05325 1.00000
Si45 Si 0.88024 0.16871 0.44675 1.00000
Si46 Si 0.38024 0.33129 0.05325 1.00000
Si47 Si 0.61976 0.66871 0.55325 1.00000
Si48 Si 0.11976 0.83129 0.94675 1.00000
Si49 Si 0.13117 0.88573 0.43921 1.00000
Si50 Si 0.63117 0.61427 0.06079 1.00000
Si51 Si 0.36883 0.38573 0.56079 1.00000
Si52 Si 0.86883 0.11427 0.93921 1.00000
Si53 Si 0.86883 0.11427 0.56079 1.00000
Si54 Si 0.36883 0.38573 0.93921 1.00000
Si55 Si 0.63117 0.61427 0.43921 1.00000
Si56 Si 0.13117 0.88573 0.06079 1.00000
