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Si

Alexandria ALEX

Alex-ID: agm005233157 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Si
Alex-ID
agm005233157
Elements
1
Sites
100
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,958.88
ų
Cell a
12.9939
Å
Cell b
13.0061
Å
Cell c
12.8969
Å
α angle
105.86
°
β angle
70.97
°
γ angle
103.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si
Si
100.00 · 100.0%

Energy & Stability

Energy above hull
0.2981
eV/atom
Formation energy
0.2981
eV/atom
Corrected total energy
-512.4878
eV
Raw total energy
-512.4878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
17.5464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_1020_spg1

Decomposition

Si

Computed at

2024-10-08 23:38:23

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: agm005233157).

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 agm005233157
data_agm005233157
_cell_length_a     12.99386
_cell_length_b     13.00608
_cell_length_c     12.89688
_cell_angle_alpha  105.85614
_cell_angle_beta   70.96899
_cell_angle_gamma  103.16104
_cell_volume       1958.87997
_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 0.88336 0.34057 0.16569 1.00000
  Si2 Si 0.06505 0.68152 0.61541 1.00000
  Si3 Si 0.12460 0.45729 0.72538 1.00000
  Si4 Si 0.84918 0.44484 0.34970 1.00000
  Si5 Si 0.91632 0.97327 0.99736 1.00000
  Si6 Si 0.48167 0.94239 0.24418 1.00000
  Si7 Si 0.37646 0.66289 0.79352 1.00000
  Si8 Si 0.27638 0.72523 0.12501 1.00000
  Si9 Si 0.56681 0.60146 0.50026 1.00000
  Si10 Si 0.58784 0.86977 0.93630 1.00000
  Si11 Si 0.96230 0.97363 0.75310 1.00000
  Si12 Si 0.64075 0.16125 0.65954 1.00000
  Si13 Si 0.35645 0.09060 0.63409 1.00000
  Si14 Si 0.74510 0.79995 0.58532 1.00000
  Si15 Si 0.53080 0.42990 0.71870 1.00000
  Si16 Si 0.40967 0.69526 0.35628 1.00000
  Si17 Si 0.71801 0.32264 0.11927 1.00000
  Si18 Si 0.04070 0.51391 0.33452 1.00000
  Si19 Si 0.04583 0.00911 0.56884 1.00000
  Si20 Si 0.11742 0.82141 0.19462 1.00000
  Si21 Si 0.59603 0.62647 0.98227 1.00000
  Si22 Si 0.08566 0.06770 0.29407 1.00000
  Si23 Si 0.09203 0.10330 0.04841 1.00000
  Si24 Si 0.33338 0.30518 0.21057 1.00000
  Si25 Si 0.61699 0.59456 0.66469 1.00000
  Si26 Si 0.06030 0.57439 0.90199 1.00000
  Si27 Si 0.33679 0.54922 0.08603 1.00000
  Si28 Si 0.42302 0.42477 0.90971 1.00000
  Si29 Si 0.42190 0.86656 0.08432 1.00000
  Si30 Si 0.91483 0.77813 0.73054 1.00000
  Si31 Si 0.86289 0.78945 0.92464 1.00000
  Si32 Si 0.86435 0.09034 0.92304 1.00000
  Si33 Si 0.54392 0.07413 0.52118 1.00000
  Si34 Si 0.65037 0.89281 0.23003 1.00000
  Si35 Si 0.99932 0.18240 0.56850 1.00000
  Si36 Si 0.93918 0.75799 0.17276 1.00000
  Si37 Si 0.02680 0.23401 0.32681 1.00000
  Si38 Si 0.40029 0.80925 0.70579 1.00000
  Si39 Si 0.31588 0.13618 0.37573 1.00000
  Si40 Si 0.16366 0.98230 0.11127 1.00000
  Si41 Si 0.92237 0.94257 0.26399 1.00000
  Si42 Si 0.06506 0.69695 0.43236 1.00000
  Si43 Si 0.30815 0.94291 0.39150 1.00000
  Si44 Si 0.09639 0.01266 0.86132 1.00000
  Si45 Si 0.80037 0.99173 0.43769 1.00000
  Si46 Si 0.61883 0.90988 0.42986 1.00000
  Si47 Si 0.15913 0.46616 0.97331 1.00000
  Si48 Si 0.15400 0.85701 0.86788 1.00000
  Si49 Si 0.85234 0.96568 0.58410 1.00000
  Si50 Si 0.33692 0.94879 0.86755 1.00000
  Si51 Si 0.25417 0.74582 0.32907 1.00000
  Si52 Si 0.75664 0.09377 0.72760 1.00000
  Si53 Si 0.47062 0.28977 0.41535 1.00000
  Si54 Si 0.95574 0.42402 0.00992 1.00000
  Si55 Si 0.76277 0.30373 0.44944 1.00000
  Si56 Si 0.08606 0.40924 0.43103 1.00000
  Si57 Si 0.48286 0.59627 0.16687 1.00000
  Si58 Si 0.49840 0.41721 0.15283 1.00000
  Si59 Si 0.68265 0.80339 0.03289 1.00000
  Si60 Si 0.00042 0.74367 0.97388 1.00000
  Si61 Si 0.83196 0.41547 0.72796 1.00000
  Si62 Si 0.38650 0.55688 0.46322 1.00000
  Si63 Si 0.58470 0.39296 0.27877 1.00000
  Si64 Si 0.16058 0.30595 0.82543 1.00000
  Si65 Si 0.57493 0.11339 0.21105 1.00000
  Si66 Si 0.28078 0.27344 0.91704 1.00000
  Si67 Si 0.82154 0.01937 0.19032 1.00000
  Si68 Si 0.61455 0.04720 0.88819 1.00000
  Si69 Si 0.41268 0.38279 0.60436 1.00000
  Si70 Si 0.35466 0.11501 0.82141 1.00000
  Si71 Si 0.52992 0.17253 0.84907 1.00000
  Si72 Si 0.68738 0.34177 0.64341 1.00000
  Si73 Si 0.22643 0.64480 0.95096 1.00000
  Si74 Si 0.54076 0.68776 0.84672 1.00000
  Si75 Si 0.20367 0.27578 0.10895 1.00000
  Si76 Si 0.01330 0.49317 0.62728 1.00000
  Si77 Si 0.76046 0.64435 0.20028 1.00000
  Si78 Si 0.15915 0.45170 0.15269 1.00000
  Si79 Si 0.71496 0.48646 0.90868 1.00000
  Si80 Si 0.80819 0.65485 0.61591 1.00000
  Si81 Si 0.94210 0.18738 0.18017 1.00000
  Si82 Si 0.87407 0.69662 0.43215 1.00000
  Si83 Si 0.22654 0.94361 0.58835 1.00000
  Si84 Si 0.55484 0.35572 0.95443 1.00000
  Si85 Si 0.69121 0.13932 0.03340 1.00000
  Si86 Si 0.27212 0.38935 0.40401 1.00000
  Si87 Si 0.22355 0.79503 0.66793 1.00000
  Si88 Si 0.96902 0.25615 0.88105 1.00000
  Si89 Si 0.78767 0.48740 0.05322 1.00000
  Si90 Si 0.86930 0.17977 0.46365 1.00000
  Si91 Si 0.61013 0.19045 0.39024 1.00000
  Si92 Si 0.19094 0.24936 0.50894 1.00000
  Si93 Si 0.88783 0.25663 0.74510 1.00000
  Si94 Si 0.57074 0.79055 0.55423 1.00000
  Si95 Si 0.71797 0.54639 0.34503 1.00000
  Si96 Si 0.12675 0.94450 0.37043 1.00000
  Si97 Si 0.40981 0.15073 0.18831 1.00000
  Si98 Si 0.31379 0.52937 0.65144 1.00000
  Si99 Si 0.35476 0.00235 0.05225 1.00000
  Si100 Si 0.27316 0.24045 0.64554 1.00000
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