Li2O

Alexandria ALEX

Alex-ID: agm005262805 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li2O

Alex-ID

agm005262805

Elements

Sites

102

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,055.29

Å³

Cell a

10.7817

Cell b

10.0926

Cell c

9.7470

α angle

95.30

β angle

89.49

γ angle

92.22

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2O

68.00 · 66.7%

34.00 · 33.3%

Energy & Stability

Energy above hull

0.1431

eV/atom

Formation energy

-1.9164

eV/atom

Corrected total energy

-494.1953

Raw total energy

-470.3174

Electronic Structure

Indirect band gap

2.5501

Direct band gap

2.5649

DOS at Fermi level

0.0000

Total magnetisation

0.1985

μB

Additional Information

Prototype ID

AB2_8796_spg1

Decomposition

Li2O

Computed at

2024-10-18 05:43:51

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: agm005262805).

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 agm005262805
data_agm005262805
_cell_length_a     10.78172
_cell_length_b     10.09257
_cell_length_c     9.74705
_cell_angle_alpha  95.29813
_cell_angle_beta   89.49186
_cell_angle_gamma  92.22423
_cell_volume       1055.28593
_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 0.58312 0.29158 0.87981 1.00000
  Li2 Li 0.57229 0.03652 0.19058 1.00000
  Li3 Li 0.46559 0.73070 0.72359 1.00000
  Li4 Li 0.65895 0.57433 0.80588 1.00000
  Li5 Li 0.59785 0.06521 0.92310 1.00000
  Li6 Li 0.16148 0.50624 0.51478 1.00000
  Li7 Li 0.84939 0.89991 0.18690 1.00000
  Li8 Li 0.12618 0.30286 0.38562 1.00000
  Li9 Li 0.61213 0.28947 0.39497 1.00000
  Li10 Li 0.88500 0.40407 0.44062 1.00000
  Li11 Li 0.69598 0.82652 0.90950 1.00000
  Li12 Li 0.39275 0.33201 0.65449 1.00000
  Li13 Li 0.84765 0.02571 0.95872 1.00000
  Li14 Li 0.97851 0.15999 0.21360 1.00000
  Li15 Li 0.31965 0.38801 0.42680 1.00000
  Li16 Li 0.60908 0.69978 0.38848 1.00000
  Li17 Li 0.23602 0.64827 0.33597 1.00000
  Li18 Li 0.34559 0.66206 0.11399 1.00000
  Li19 Li 0.28001 0.14113 0.89264 1.00000
  Li20 Li 0.84587 0.81265 0.72748 1.00000
  Li21 Li 0.79609 0.19950 0.45281 1.00000
  Li22 Li 0.38956 0.34317 0.92533 1.00000
  Li23 Li 0.88105 0.37817 0.09714 1.00000
  Li24 Li 0.24235 0.38930 0.11714 1.00000
  Li25 Li 0.23119 0.67311 0.74495 1.00000
  Li26 Li 0.47042 0.56090 0.90763 1.00000
  Li27 Li 0.34718 0.90977 0.84572 1.00000
  Li28 Li 0.94986 0.97219 0.64313 1.00000
  Li29 Li 0.76314 0.12692 0.16371 1.00000
  Li30 Li 0.02822 0.26611 0.58956 1.00000
  Li31 Li 0.69561 0.02821 0.70724 1.00000
  Li32 Li 0.52504 0.04705 0.42378 1.00000
  Li33 Li 0.04980 0.99037 0.01944 1.00000
  Li34 Li 0.36737 0.84188 0.27462 1.00000
  Li35 Li 0.24530 0.52412 0.92595 1.00000
  Li36 Li 0.21639 0.78270 0.98361 1.00000
  Li37 Li 0.21145 0.87751 0.56516 1.00000
  Li38 Li 0.84339 0.62726 0.28386 1.00000
  Li39 Li 0.97068 0.51555 0.82098 1.00000
  Li40 Li 0.63710 0.81885 0.63307 1.00000
  Li41 Li 0.81268 0.56831 0.59366 1.00000
  Li42 Li 0.50516 0.80120 0.94892 1.00000
  Li43 Li 0.06633 0.63995 0.07376 1.00000
  Li44 Li 0.85584 0.22464 0.86728 1.00000
  Li45 Li 0.06720 0.83177 0.29841 1.00000
  Li46 Li 0.19859 0.94984 0.17450 1.00000
  Li47 Li 0.36865 0.06865 0.08489 1.00000
  Li48 Li 0.54210 0.59092 0.13376 1.00000
  Li49 Li 0.45145 0.04113 0.69568 1.00000
  Li50 Li 0.87317 0.79651 0.45957 1.00000
  Li51 Li 0.06144 0.71109 0.52654 1.00000
  Li52 Li 0.40506 0.18478 0.36551 1.00000
  Li53 Li 0.73452 0.94898 0.40987 1.00000
  Li54 Li 0.57962 0.48278 0.57936 1.00000
  Li55 Li 0.01005 0.03856 0.39628 1.00000
  Li56 Li 0.27954 0.14149 0.58901 1.00000
  Li57 Li 0.03325 0.52282 0.28222 1.00000
  Li58 Li 0.13569 0.96725 0.80998 1.00000
  Li59 Li 0.60165 0.26437 0.64910 1.00000
  Li60 Li 0.15083 0.34982 0.75420 1.00000
  Li61 Li 0.98418 0.74543 0.85719 1.00000
  Li62 Li 0.39637 0.50145 0.26330 1.00000
  Li63 Li 0.04766 0.27430 0.93860 1.00000
  Li64 Li 0.47327 0.31601 0.13875 1.00000
  Li65 Li 0.80028 0.61842 0.99778 1.00000
  Li66 Li 0.65809 0.80086 0.14969 1.00000
  Li67 Li 0.80349 0.32979 0.69759 1.00000
  Li68 Li 0.41052 0.67396 0.48360 1.00000
  O1 O 0.01254 0.97772 0.20646 1.00000
  O2 O 0.56259 0.66286 0.57286 1.00000
  O3 O 0.73012 0.37513 0.53417 1.00000
  O4 O 0.23756 0.68074 0.54581 1.00000
  O5 O 0.91884 0.55130 0.12530 1.00000
  O6 O 0.39863 0.48322 0.06803 1.00000
  O7 O 0.51852 0.42227 0.76796 1.00000
  O8 O 0.70473 0.19498 0.79002 1.00000
  O9 O 0.83171 0.64128 0.79260 1.00000
  O10 O 0.10957 0.63258 0.88284 1.00000
  O11 O 0.46818 0.18612 0.98586 1.00000
  O12 O 0.67793 0.10818 0.33873 1.00000
  O13 O 0.90448 0.20263 0.05036 1.00000
  O14 O 0.94012 0.58801 0.44723 1.00000
  O15 O 0.40406 0.01831 0.26159 1.00000
  O16 O 0.75687 0.78371 0.30260 1.00000
  O17 O 0.21469 0.32225 0.92347 1.00000
  O18 O 0.45886 0.16818 0.55940 1.00000
  O19 O 0.62451 0.67189 0.99164 1.00000
  O20 O 0.21270 0.32282 0.56748 1.00000
  O21 O 0.97052 0.32661 0.76593 1.00000
  O22 O 0.96243 0.92978 0.83960 1.00000
  O23 O 0.19645 0.45417 0.30776 1.00000
  O24 O 0.46492 0.35483 0.33093 1.00000
  O25 O 0.45094 0.68563 0.28801 1.00000
  O26 O 0.27582 0.00534 0.70572 1.00000
  O27 O 0.96775 0.22944 0.40738 1.00000
  O28 O 0.22584 0.98203 0.98625 1.00000
  O29 O 0.78274 0.91177 0.59091 1.00000
  O30 O 0.55381 0.90799 0.79085 1.00000
  O31 O 0.36135 0.71213 0.88388 1.00000
  O32 O 0.04459 0.89033 0.49326 1.00000
  O33 O 0.19878 0.75184 0.18698 1.00000
  O34 O 0.70577 0.96367 0.05909 1.00000

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