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Tb6IrS5

Alexandria ALEX

Alex-ID: agm006124244 · Space group: C2/m (#12)

Basic Information

Formula
Tb6IrS5
Alex-ID
agm006124244
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.38
ų
Cell a
6.8933
Å
Cell b
6.8933
Å
Cell c
6.8638
Å
α angle
99.66
°
β angle
99.66
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6IrS5
S
5.00 · 41.7%
Ir
1.00 · 8.3%
Tb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-2.0761
eV/atom
Corrected total energy
-82.2052
eV
Raw total energy
-78.8878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_185_spg12

Decomposition

Tb4Ir3 TbIr2 TbS

Computed at

2023-09-09 11:05:13.069769

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: agm006124244).

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 agm006124244
data_agm006124244
_cell_length_a     6.89328
_cell_length_b     6.89328
_cell_length_c     6.86383
_cell_angle_alpha  99.65638
_cell_angle_beta   99.65639
_cell_angle_gamma  119.90853
_cell_volume       266.37789
_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
  S1 S 0.82865 0.17135 0.50000 1.00000
  S2 S 0.66611 0.33389 0.00000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
  S4 S 0.33389 0.66611 1.00000 1.00000
  S5 S 0.17135 0.82865 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.40917 0.08094 0.24482 1.00000
  Tb2 Tb 0.91906 0.59083 0.75518 1.00000
  Tb3 Tb 0.24593 0.24593 0.75271 1.00000
  Tb4 Tb 0.75407 0.75407 0.24729 1.00000
  Tb5 Tb 0.08094 0.40917 0.24482 1.00000
  Tb6 Tb 0.59083 0.91906 0.75518 1.00000
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