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Li3Ac3AsO8

Alexandria ALEX

Alex-ID: agm004683046 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li3Ac3AsO8
Alex-ID
agm004683046
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
226.08
ų
Cell a
7.3032
Å
Cell b
7.2974
Å
Cell c
6.4666
Å
α angle
124.40
°
β angle
90.05
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ac3AsO8
Li
3.00 · 20.0%
Ac
3.00 · 20.0%
As
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3770
eV/atom
Formation energy
-2.5943
eV/atom
Corrected total energy
-101.2967
eV
Raw total energy
-95.6784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_35_spg166

Decomposition

Li3AsO4 Li2O Ac2O3 As

Computed at

2023-02-08 18:03:17.714570

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: agm004683046).

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 agm004683046
data_agm004683046
_cell_length_a     7.30316
_cell_length_b     7.29743
_cell_length_c     6.46655
_cell_angle_alpha  124.39542
_cell_angle_beta   90.05071
_cell_angle_gamma  120.00195
_cell_volume       226.08279
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  O1 O 0.25304 0.50649 0.26047 1.00000
  O2 O 0.74696 0.49351 0.73953 1.00000
  O3 O 0.78749 0.57528 0.27023 1.00000
  O4 O 0.21251 0.42472 0.72977 1.00000
  O5 O 0.78748 0.98218 0.27037 1.00000
  O6 O 0.21252 0.01782 0.72963 1.00000
  O7 O 0.19455 0.98227 0.27039 1.00000
  O8 O 0.80545 0.01773 0.72961 1.00000
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