Li26(B24O)3

Alexandria ALEX

Alex-ID: agm005287916 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li26(B24O)3

Alex-ID

agm005287916

Elements

Sites

101

Space group

P1 (#1)

Crystal system

triclinic

Volume

940.38

Å³

Cell a

7.4614

Cell b

8.6460

Cell c

16.8305

α angle

90.83

β angle

90.81

γ angle

60.02

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li26(B24O)3

26.00 · 25.7%

72.00 · 71.3%

3.00 · 3.0%

Energy & Stability

Energy above hull

0.2655

eV/atom

Formation energy

-0.1280

eV/atom

Corrected total energy

-558.3333

Raw total energy

-556.2265

Electronic Structure

Indirect band gap

0.1572

Direct band gap

0.3334

DOS at Fermi level

4.5974

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B26C72_2_spg1

Decomposition

B6O LiB3 Li3BO3

Computed at

2024-10-18 11:06:19

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: agm005287916).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005287916
data_agm005287916
_cell_length_a     7.46141
_cell_length_b     8.64601
_cell_length_c     16.83049
_cell_angle_alpha  90.82903
_cell_angle_beta   90.80842
_cell_angle_gamma  60.02258
_cell_volume       940.38058
_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 0.57798 0.22808 0.28615 1.00000
  Li2 Li 0.83305 0.12763 0.99544 1.00000
  Li3 Li 0.62147 0.41264 0.14955 1.00000
  Li4 Li 0.80725 0.38581 0.51683 1.00000
  Li5 Li 0.76053 0.43537 0.75705 1.00000
  Li6 Li 0.94328 0.23385 0.27191 1.00000
  Li7 Li 0.30343 0.30682 0.50057 1.00000
  Li8 Li 0.20342 0.23350 0.75516 1.00000
  Li9 Li 0.34904 0.80863 0.98869 1.00000
  Li10 Li 0.11163 0.67989 0.50204 1.00000
  Li11 Li 0.64035 0.64890 0.25628 1.00000
  Li12 Li 0.85592 0.79843 0.76333 1.00000
  Li13 Li 0.47209 0.69262 0.57588 1.00000
  Li14 Li 0.49229 0.77091 0.74548 1.00000
  Li15 Li 0.41203 0.29714 0.99152 1.00000
  Li16 Li 0.29938 0.57050 0.31471 1.00000
  Li17 Li 0.39096 0.72916 0.43171 1.00000
  Li18 Li 0.14325 0.18225 0.97436 1.00000
  Li19 Li 0.27285 0.57315 0.72969 1.00000
  Li20 Li 0.11476 0.07828 0.46984 1.00000
  Li21 Li 0.25636 0.88447 0.23364 1.00000
  Li22 Li 0.07651 0.00986 0.73242 1.00000
  Li23 Li 0.83344 0.76895 0.00712 1.00000
  Li24 Li 0.83566 0.82499 0.25652 1.00000
  Li25 Li 0.69227 0.12772 0.50542 1.00000
  Li26 Li 0.64793 0.17946 0.75215 1.00000
  B1 B 0.49706 0.98066 0.19849 1.00000
  B2 B 0.47450 0.99933 0.44960 1.00000
  B3 B 0.50431 0.98488 0.05018 1.00000
  B4 B 0.39409 0.14487 0.12825 1.00000
  B5 B 0.35811 0.16381 0.37435 1.00000
  B6 B 0.38374 0.17295 0.62939 1.00000
  B7 B 0.40949 0.15461 0.87728 1.00000
  B8 B 0.84215 0.05448 0.14978 1.00000
  B9 B 0.85770 0.03652 0.37828 1.00000
  B10 B 0.87243 0.05227 0.63349 1.00000
  B11 B 0.90184 0.03413 0.86832 1.00000
  B12 B 0.65925 0.99170 0.12666 1.00000
  B13 B 0.63496 0.01333 0.37795 1.00000
  B14 B 0.65987 0.00614 0.62557 1.00000
  B15 B 0.68808 0.98992 0.87856 1.00000
  B16 B 0.54575 0.42912 0.43616 1.00000
  B17 B 0.57605 0.39716 0.61485 1.00000
  B18 B 0.40055 0.55560 0.04304 1.00000
  B19 B 0.50108 0.43705 0.52586 1.00000
  B20 B 0.63042 0.45373 0.34887 1.00000
  B21 B 0.97298 0.35044 0.12227 1.00000
  B22 B 0.89557 0.39440 0.38594 1.00000
  B23 B 0.92346 0.39808 0.63655 1.00000
  B24 B 0.96562 0.36989 0.86563 1.00000
  B25 B 0.03885 0.13078 0.11171 1.00000
  B26 B 0.78859 0.25597 0.39622 1.00000
  B27 B 0.81555 0.26186 0.64284 1.00000
  B28 B 0.86838 0.23258 0.86122 1.00000
  B29 B 0.81372 0.59669 0.12176 1.00000
  B30 B 0.77450 0.62237 0.37958 1.00000
  B31 B 0.79597 0.62754 0.63374 1.00000
  B32 B 0.81178 0.60257 0.87749 1.00000
  B33 B 0.98882 0.47894 0.20356 1.00000
  B34 B 0.96922 0.51140 0.45411 1.00000
  B35 B 0.02255 0.48147 0.95230 1.00000
  B36 B 0.99594 0.51327 0.70500 1.00000
  B37 B 0.97775 0.49320 0.30471 1.00000
  B38 B 0.00615 0.47534 0.05258 1.00000
  B39 B 0.97965 0.50958 0.55783 1.00000
  B40 B 0.01465 0.50744 0.80539 1.00000
  B41 B 0.19775 0.35906 0.13405 1.00000
  B42 B 0.14509 0.37160 0.37760 1.00000
  B43 B 0.17132 0.38717 0.63022 1.00000
  B44 B 0.20122 0.37338 0.87811 1.00000
  B45 B 0.19356 0.70965 0.10027 1.00000
  B46 B 0.03754 0.80431 0.36827 1.00000
  B47 B 0.96658 0.84662 0.63382 1.00000
  B48 B 0.99779 0.83163 0.89183 1.00000
  B49 B 0.04869 0.59851 0.13685 1.00000
  B50 B 0.00977 0.62197 0.37735 1.00000
  B51 B 0.02393 0.63300 0.62967 1.00000
  B52 B 0.04227 0.61974 0.88570 1.00000
  B53 B 0.26056 0.50015 0.08680 1.00000
  B54 B 0.58222 0.49059 0.98420 1.00000
  B55 B 0.73569 0.42697 0.91256 1.00000
  B56 B 0.33117 0.97750 0.11864 1.00000
  B57 B 0.32052 0.97963 0.36604 1.00000
  B58 B 0.33278 0.98934 0.63034 1.00000
  B59 B 0.36105 0.96328 0.87391 1.00000
  B60 B 0.11298 0.92673 0.10706 1.00000
  B61 B 0.12386 0.93105 0.35724 1.00000
  B62 B 0.13951 0.94144 0.59690 1.00000
  B63 B 0.19457 0.87886 0.84968 1.00000
  B64 B 0.58568 0.83541 0.37649 1.00000
  B65 B 0.60178 0.81216 0.12228 1.00000
  B66 B 0.59994 0.84105 0.62892 1.00000
  B67 B 0.62483 0.82088 0.87417 1.00000
  B68 B 0.49749 0.00753 0.70185 1.00000
  B69 B 0.50957 0.98776 0.94952 1.00000
  B70 B 0.48664 0.99358 0.29995 1.00000
  B71 B 0.48416 0.00157 0.55326 1.00000
  B72 B 0.51529 0.99258 0.80315 1.00000
  O1 O 0.76558 0.18702 0.20479 1.00000
  O2 O 0.20487 0.84288 0.52763 1.00000
  O3 O 0.25938 0.77211 0.78207 1.00000

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