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Li3Tb4PaSe8

Alexandria ALEX

Alex-ID: agm004722005 · Space group: R-3m (#166)

Basic Information

Formula
Li3Tb4PaSe8
Alex-ID
agm004722005
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
374.28
ų
Cell a
8.1017
Å
Cell b
8.0764
Å
Cell c
8.1018
Å
α angle
120.10
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Tb4PaSe8
Li
3.00 · 18.8%
Tb
4.00 · 25.0%
Pa
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-1.6231
eV/atom
Corrected total energy
-87.6643
eV
Raw total energy
-87.6643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.6342
Total magnetisation
0.7450
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

LiTbSe2 LiTb3Se4 PaSe

Computed at

2023-02-04 14:29:07.841519

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: agm004722005).

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 agm004722005
data_agm004722005
_cell_length_a     8.10170
_cell_length_b     8.07643
_cell_length_c     8.10184
_cell_angle_alpha  120.10186
_cell_angle_beta   119.99945
_cell_angle_gamma  90.00000
_cell_volume       374.28078
_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 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.24949 0.74011 0.99065 1.00000
  Se2 Se 0.24947 0.74007 0.49894 1.00000
  Se3 Se 0.25216 0.25649 0.50432 1.00000
  Se4 Se 0.74116 0.74011 0.99065 1.00000
  Se5 Se 0.25884 0.25989 0.00935 1.00000
  Se6 Se 0.74784 0.74351 0.49568 1.00000
  Se7 Se 0.75053 0.25993 0.50106 1.00000
  Se8 Se 0.75051 0.25989 0.00935 1.00000
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