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Tb(PaSe3)2

Alexandria ALEX

Alex-ID: agm005756988 · Space group: C2/m (#12)

Basic Information

Formula
Tb(PaSe3)2
Alex-ID
agm005756988
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.74
ų
Cell a
4.1867
Å
Cell b
8.4536
Å
Cell c
9.3066
Å
α angle
103.40
°
β angle
103.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PaSe3)2
Tb
1.00 · 11.1%
Pa
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-1.4728
eV/atom
Corrected total energy
-57.8288
eV
Raw total energy
-57.8288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.7113
Total magnetisation
1.0735
μB

Additional Information

Prototype ID

AB2C6_2189_spg12

Decomposition

TbPaSe4 PaSe2

Computed at

2023-07-09 13:20:36.523074

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: agm005756988).

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 agm005756988
data_agm005756988
_cell_length_a     4.18667
_cell_length_b     8.45361
_cell_length_c     9.30664
_cell_angle_alpha  103.39935
_cell_angle_beta   102.99871
_cell_angle_gamma  90.00000
_cell_volume       311.73556
_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
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Pa1 Pa 0.83539 0.67383 0.67078 1.00000
  Pa2 Pa 0.16461 0.32617 0.32922 1.00000
  Se1 Se 0.33514 0.89766 0.67028 1.00000
  Se2 Se 0.00874 0.23876 0.01748 1.00000
  Se3 Se 0.67314 0.56002 0.34627 1.00000
  Se4 Se 0.99126 0.76124 0.98252 1.00000
  Se5 Se 0.66486 0.10234 0.32972 1.00000
  Se6 Se 0.32686 0.43998 0.65373 1.00000
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