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Li3Tb3ZrSe8

Alexandria ALEX

Alex-ID: agm004689175 · Space group: R-3m (#166)

Basic Information

Formula
Li3Tb3ZrSe8
Alex-ID
agm004689175
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
369.17
ų
Cell a
8.1008
Å
Cell b
8.0996
Å
Cell c
8.0078
Å
α angle
120.41
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Tb3ZrSe8
Li
3.00 · 20.0%
Tb
3.00 · 20.0%
Zr
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.6155
eV/atom
Corrected total energy
-80.3446
eV
Raw total energy
-80.3446
eV

Electronic Structure

Indirect band gap
1.1342
eV
Direct band gap
1.1342
eV
DOS at Fermi level
-0.0039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

LiTbSe2 ZrSe2

Computed at

2022-07-02 20:09:36.237280

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: agm004689175).

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 agm004689175
data_agm004689175
_cell_length_a     8.10084
_cell_length_b     8.09964
_cell_length_c     8.00784
_cell_angle_alpha  120.41213
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00492
_cell_volume       369.17303
_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
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.24803 0.49606 0.24441 1.00000
  Se2 Se 0.75197 0.50394 0.75559 1.00000
  Se3 Se 0.75946 0.51893 0.25479 1.00000
  Se4 Se 0.24054 0.48107 0.74521 1.00000
  Se5 Se 0.75949 0.99502 0.25479 1.00000
  Se6 Se 0.24051 0.00498 0.74521 1.00000
  Se7 Se 0.23553 0.99502 0.25479 1.00000
  Se8 Se 0.76447 0.00498 0.74521 1.00000
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