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Tb5Te4Ir

Alexandria ALEX

Alex-ID: agm062417633 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Te4Ir
Alex-ID
agm062417633
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.74
ų
Cell a
7.6817
Å
Cell b
7.6817
Å
Cell c
10.8971
Å
α angle
60.73
°
β angle
119.27
°
γ angle
148.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Te4Ir
Tb
5.00 · 50.0%
Te
4.00 · 40.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-1.2722
eV/atom
Corrected total energy
-57.3111
eV
Raw total energy
-57.3111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1014
eV
DOS at Fermi level
5.1220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

Tb6Te5Ir Tb4Ir3 TbIr2

Computed at

2025-01-29 16:26:57

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: agm062417633).

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 agm062417633
data_agm062417633
_cell_length_a     7.68167
_cell_length_b     7.68167
_cell_length_c     10.89706
_cell_angle_alpha  60.72887
_cell_angle_beta   119.27113
_cell_angle_gamma  148.07963
_cell_volume       292.74118
_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 0.18213 0.81787 0.76491 1.00000
  Tb2 Tb 0.81787 0.18213 0.23509 1.00000
  Tb3 Tb 0.42056 0.57944 0.58339 1.00000
  Tb4 Tb 0.00000 0.00000 0.00000 1.00000
  Tb5 Tb 0.57944 0.42056 0.41661 1.00000
  Te1 Te 0.61109 0.38891 0.91708 1.00000
  Te2 Te 0.19093 0.80907 0.30448 1.00000
  Te3 Te 0.80907 0.19093 0.69552 1.00000
  Te4 Te 0.38891 0.61109 0.08292 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
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