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Tb2PrSe6

Alexandria ALEX

Alex-ID: agm097128091 · Space group: P1 (#1)

Basic Information

Formula
Tb2PrSe6
Alex-ID
agm097128091
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
271.42
ų
Cell a
5.4845
Å
Cell b
5.6763
Å
Cell c
8.7508
Å
α angle
87.92
°
β angle
93.96
°
γ angle
92.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrSe6
Tb
2.00 · 22.2%
Pr
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1922
eV/atom
Formation energy
-1.4136
eV/atom
Corrected total energy
-47.7145
eV
Raw total energy
-47.7145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_17_spg2

Decomposition

TbSe3 Tb8Se15 PrSe2

Computed at

2025-04-07 06:17:24

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: agm097128091).

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 agm097128091
data_agm097128091
_cell_length_a     5.48450
_cell_length_b     5.67631
_cell_length_c     8.75076
_cell_angle_alpha  87.92426
_cell_angle_beta   93.95832
_cell_angle_gamma  92.21518
_cell_volume       271.41947
_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 0.79413 0.07930 0.84631 1.00000
  Tb2 Tb 0.25263 0.07211 0.45945 1.00000
  Pr1 Pr 0.78924 0.53475 0.24457 1.00000
  Se1 Se 0.48104 0.45136 0.95138 1.00000
  Se2 Se 0.30462 0.58506 0.38193 1.00000
  Se3 Se 0.94151 0.04828 0.16937 1.00000
  Se4 Se 0.88849 0.57732 0.89289 1.00000
  Se5 Se 0.76435 0.18228 0.52354 1.00000
  Se6 Se 0.28398 0.96954 0.78056 1.00000
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