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Li2Tb2As2O

Alexandria ALEX

Alex-ID: agm023945353 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2Tb2As2O
Alex-ID
agm023945353
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.24
ų
Cell a
7.9899
Å
Cell b
7.9899
Å
Cell c
7.9899
Å
α angle
149.99
°
β angle
149.99
°
γ angle
42.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Tb2As2O
Li
2.00 · 28.6%
Tb
2.00 · 28.6%
As
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-1.7956
eV/atom
Corrected total energy
-39.9189
eV
Raw total energy
-39.2166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Li3TbAs2 TbAs Tb2O3

Computed at

2025-05-05 05:59:22

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: agm023945353).

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 agm023945353
data_agm023945353
_cell_length_a     7.98985
_cell_length_b     7.98985
_cell_length_c     7.98985
_cell_angle_alpha  149.99325
_cell_angle_beta   149.99325
_cell_angle_gamma  42.95131
_cell_volume       127.23605
_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 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Tb1 Tb 0.15332 0.15332 0.00000 1.00000
  Tb2 Tb 0.84668 0.84668 0.00000 1.00000
  As1 As 0.35797 0.35797 0.00000 1.00000
  As2 As 0.64203 0.64203 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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