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TbPa5Se6

Alexandria ALEX

Alex-ID: agm006123749 · Space group: C2/m (#12)

Basic Information

Formula
TbPa5Se6
Alex-ID
agm006123749
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.46
ų
Cell a
7.0697
Å
Cell b
7.0697
Å
Cell c
6.9718
Å
α angle
99.65
°
β angle
99.65
°
γ angle
119.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPa5Se6
Pa
5.00 · 41.7%
Tb
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-1.2841
eV/atom
Corrected total energy
-88.4781
eV
Raw total energy
-88.4781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
22.1735
Total magnetisation
2.8674
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Tb5Se6 PaSe Pa

Computed at

2023-09-07 16:18:27.528744

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: agm006123749).

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 agm006123749
data_agm006123749
_cell_length_a     7.06974
_cell_length_b     7.06974
_cell_length_c     6.97179
_cell_angle_alpha  99.65251
_cell_angle_beta   99.65249
_cell_angle_gamma  119.35913
_cell_volume       286.46365
_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
  Pa1 Pa 0.83288 0.16712 0.50000 1.00000
  Pa2 Pa 0.66628 0.33372 1.00000 1.00000
  Pa3 Pa 0.50000 0.50000 0.50000 1.00000
  Pa4 Pa 0.33372 0.66628 0.00000 1.00000
  Pa5 Pa 0.16712 0.83288 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.41348 0.08229 0.24778 1.00000
  Se2 Se 0.91771 0.58652 0.75222 1.00000
  Se3 Se 0.24758 0.24758 0.75051 1.00000
  Se4 Se 0.75242 0.75242 0.24949 1.00000
  Se5 Se 0.08229 0.41348 0.24778 1.00000
  Se6 Se 0.58652 0.91771 0.75222 1.00000
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