Navigation

HEAS Data Platform · Materials Science Database

Li3Tb3AsO8

Alexandria ALEX

Alex-ID: agm004683052 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li3Tb3AsO8
Alex-ID
agm004683052
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.76
ų
Cell a
6.6752
Å
Cell b
6.6750
Å
Cell c
6.2890
Å
α angle
122.06
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Tb3AsO8
Li
3.00 · 20.0%
Tb
3.00 · 20.0%
As
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2489
eV/atom
Formation energy
-2.8374
eV/atom
Corrected total energy
-106.5151
eV
Raw total energy
-100.8968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

LiTbO2 Li3AsO4 Tb2O3 As

Computed at

2023-02-08 17:51:25.847251

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: agm004683052).

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 agm004683052
data_agm004683052
_cell_length_a     6.67516
_cell_length_b     6.67498
_cell_length_c     6.28901
_cell_angle_alpha  122.05511
_cell_angle_beta   90.00008
_cell_angle_gamma  120.00130
_cell_volume       191.75925
_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
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  O1 O 0.25502 0.51004 0.26508 1.00000
  O2 O 0.74498 0.48996 0.73492 1.00000
  O3 O 0.77912 0.55823 0.27773 1.00000
  O4 O 0.22088 0.44177 0.72227 1.00000
  O5 O 0.77912 0.99857 0.27772 1.00000
  O6 O 0.22088 0.00143 0.72228 1.00000
  O7 O 0.21945 0.99857 0.27772 1.00000
  O8 O 0.78055 0.00143 0.72228 1.00000
Get direct link