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Tb8P4Se3Br

Alexandria ALEX

Alex-ID: agm045248030 · Space group: R-3m (#166)

Basic Information

Formula
Tb8P4Se3Br
Alex-ID
agm045248030
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
384.02
ų
Cell a
8.2458
Å
Cell b
8.2458
Å
Cell c
8.2458
Å
α angle
58.63
°
β angle
58.63
°
γ angle
58.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8P4Se3Br
Tb
8.00 · 50.0%
P
4.00 · 25.0%
Se
3.00 · 18.8%
Br
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-1.7054
eV/atom
Corrected total energy
-98.1297
eV
Raw total energy
-98.1297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Tb2PBr2 Tb3P2Se Tb2PSe Tb

Computed at

2025-02-25 22:31:07

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: agm045248030).

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 agm045248030
data_agm045248030
_cell_length_a     8.24576
_cell_length_b     8.24576
_cell_length_c     8.24576
_cell_angle_alpha  58.62980
_cell_angle_beta   58.62980
_cell_angle_gamma  58.62980
_cell_volume       384.02221
_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 0.76476 0.25120 0.76476 1.00000
  Tb2 Tb 0.76476 0.76476 0.25120 1.00000
  Tb3 Tb 0.74221 0.74221 0.74221 1.00000
  Tb4 Tb 0.25120 0.76476 0.76476 1.00000
  Tb5 Tb 0.74880 0.23524 0.23524 1.00000
  Tb6 Tb 0.25779 0.25779 0.25779 1.00000
  Tb7 Tb 0.23524 0.23524 0.74880 1.00000
  Tb8 Tb 0.23524 0.74880 0.23524 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.50000 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  P4 P 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
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