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Ba3TbPr3Se8

Alexandria ALEX

Alex-ID: agm004692201 · Space group: R-3m (#166)

Basic Information

Formula
Ba3TbPr3Se8
Alex-ID
agm004692201
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
494.79
ų
Cell a
8.6829
Å
Cell b
8.6830
Å
Cell c
9.0857
Å
α angle
118.54
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3TbPr3Se8
Ba
3.00 · 20.0%
Tb
1.00 · 6.7%
Pr
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-1.9369
eV/atom
Corrected total energy
-81.7306
eV
Raw total energy
-81.7306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0732
eV
DOS at Fermi level
3.9125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_42_spg12

Decomposition

Pr7Se8 Pr5Se6 Ba(TbSe2)2 BaSe

Computed at

2023-02-12 22:21:46.446672

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: agm004692201).

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 agm004692201
data_agm004692201
_cell_length_a     8.68294
_cell_length_b     8.68303
_cell_length_c     9.08569
_cell_angle_alpha  118.54045
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99963
_cell_volume       494.78923
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.25808 0.51615 0.27447 1.00000
  Se2 Se 0.74192 0.48385 0.72553 1.00000
  Se3 Se 0.76588 0.53176 0.28375 1.00000
  Se4 Se 0.23412 0.46824 0.71625 1.00000
  Se5 Se 0.76568 0.01814 0.28438 1.00000
  Se6 Se 0.23432 0.98186 0.71562 1.00000
  Se7 Se 0.25247 0.01814 0.28438 1.00000
  Se8 Se 0.74753 0.98186 0.71562 1.00000
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