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Tb6ReI10

Alexandria ALEX

Alex-ID: agm023085306 · Space group: P-1 (#2)

Basic Information

Formula
Tb6ReI10
Alex-ID
agm023085306
Elements
3
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
680.66
ų
Cell a
7.7664
Å
Cell b
9.8621
Å
Cell c
9.8045
Å
α angle
107.12
°
β angle
104.31
°
γ angle
96.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6ReI10
Tb
6.00 · 35.3%
Re
1.00 · 5.9%
I
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-1.1194
eV/atom
Corrected total energy
-74.7728
eV
Raw total energy
-74.7728
eV

Electronic Structure

Indirect band gap
0.0581
eV
Direct band gap
0.1017
eV
DOS at Fermi level
2.7278
Total magnetisation
3.0320
μB

Additional Information

Prototype ID

AB6C10_7_spg2

Decomposition

Tb20Re5I24 Tb TbI3

Computed at

2024-10-27 00:40:32.419632

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: agm023085306).

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 agm023085306
data_agm023085306
_cell_length_a     7.76637
_cell_length_b     9.86213
_cell_length_c     9.80452
_cell_angle_alpha  107.12365
_cell_angle_beta   104.30710
_cell_angle_gamma  96.71464
_cell_volume       680.66462
_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 0.88413 0.23967 0.95864 1.00000
  Tb2 Tb 0.11587 0.76033 0.04136 1.00000
  Tb3 Tb 0.03378 0.91608 0.71693 1.00000
  Tb4 Tb 0.96622 0.08392 0.28307 1.00000
  Tb5 Tb 0.65330 0.83480 0.87636 1.00000
  Tb6 Tb 0.34670 0.16520 0.12364 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  I1 I 0.65567 0.72893 0.55312 1.00000
  I2 I 0.34433 0.27107 0.44688 1.00000
  I3 I 0.74413 0.54605 0.91680 1.00000
  I4 I 0.25587 0.45395 0.08320 1.00000
  I5 I 0.91074 0.17765 0.63164 1.00000
  I6 I 0.08926 0.82235 0.36836 1.00000
  I7 I 0.54349 0.90900 0.18356 1.00000
  I8 I 0.45651 0.09100 0.81644 1.00000
  I9 I 0.21803 0.65464 0.74304 1.00000
  I10 I 0.78197 0.34536 0.25696 1.00000
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