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Ba2TbPaSe6

Alexandria ALEX

Alex-ID: agm062467422 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Ba2TbPaSe6
Alex-ID
agm062467422
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
327.39
ų
Cell a
7.7094
Å
Cell b
7.7094
Å
Cell c
7.7094
Å
α angle
60.46
°
β angle
60.46
°
γ angle
60.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TbPaSe6
Ba
2.00 · 20.0%
Tb
1.00 · 10.0%
Pa
1.00 · 10.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-1.7867
eV/atom
Corrected total energy
-56.7872
eV
Raw total energy
-56.7872
eV

Electronic Structure

Indirect band gap
1.5182
eV
Direct band gap
1.5330
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_251_spg5

Decomposition

Ba2TbPaSe6

Computed at

2025-01-16 04:09:21

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: agm062467422).

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 agm062467422
data_agm062467422
_cell_length_a     7.70940
_cell_length_b     7.70940
_cell_length_c     7.70940
_cell_angle_alpha  60.46300
_cell_angle_beta   60.46300
_cell_angle_gamma  60.46300
_cell_volume       327.39264
_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
  Ba1 Ba 0.45122 0.45122 0.45122 1.00000
  Ba2 Ba 0.95393 0.95393 0.95393 1.00000
  Tb1 Tb 0.18366 0.18366 0.18366 1.00000
  Pa1 Pa 0.68225 0.68225 0.68225 1.00000
  Se1 Se 0.42673 0.00691 0.84998 1.00000
  Se2 Se 0.84998 0.42673 0.00691 1.00000
  Se3 Se 0.00691 0.84998 0.42673 1.00000
  Se4 Se 0.51633 0.91551 0.35492 1.00000
  Se5 Se 0.35492 0.51633 0.91551 1.00000
  Se6 Se 0.91551 0.35492 0.51633 1.00000
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