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Li2Ac3InO8

Alexandria ALEX

Alex-ID: agm004668564 · Space group: P-3m1 (#164)

Basic Information

Formula
Li2Ac3InO8
Alex-ID
agm004668564
Elements
4
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
203.14
ų
Cell a
5.6774
Å
Cell b
5.6774
Å
Cell c
7.2770
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ac3InO8
Li
2.00 · 14.3%
Ac
3.00 · 21.4%
In
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2804
eV/atom
Formation energy
-2.6235
eV/atom
Corrected total energy
-95.3171
eV
Raw total energy
-89.6988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
8.9485
Total magnetisation
2.0792
μB

Additional Information

Prototype ID

AB2C3D8_188_spg164

Decomposition

AcO2 LiInO2 Li2O Ac2O3

Computed at

2022-06-23 09:50:36.013567

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: agm004668564).

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 agm004668564
data_agm004668564
_cell_length_a     5.67745
_cell_length_b     5.67745
_cell_length_c     7.27702
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       203.13770
_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 0.33333 0.66667 0.19049 1.00000
  Li2 Li 0.66667 0.33333 0.80951 1.00000
  Ac1 Ac 0.33333 0.66667 0.64254 1.00000
  Ac2 Ac 0.66667 0.33333 0.35746 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  O1 O 0.33333 0.66667 0.94417 1.00000
  O2 O 0.66667 0.33333 0.05583 1.00000
  O3 O 0.16658 0.83342 0.31566 1.00000
  O4 O 0.83342 0.16658 0.68434 1.00000
  O5 O 0.16658 0.33316 0.31566 1.00000
  O6 O 0.83342 0.66684 0.68434 1.00000
  O7 O 0.66684 0.83342 0.31566 1.00000
  O8 O 0.33316 0.16658 0.68434 1.00000
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