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Tb8Cd4IrRu3

Alexandria ALEX

Alex-ID: agm045338588 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb8Cd4IrRu3
Alex-ID
agm045338588
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
373.41
ų
Cell a
6.9638
Å
Cell b
6.9638
Å
Cell c
7.7000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Cd4IrRu3
Tb
8.00 · 50.0%
Cd
4.00 · 25.0%
Ir
1.00 · 6.3%
Ru
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.4333
eV/atom
Corrected total energy
-84.3743
eV
Raw total energy
-84.3743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9066
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D8_71_spg123

Decomposition

Tb5Ir3 Tb2CdRu TbCd2 TbRu2

Computed at

2024-10-26 01:45:13.428402

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: agm045338588).

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 agm045338588
data_agm045338588
_cell_length_a     6.96380
_cell_length_b     6.96380
_cell_length_c     7.69998
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.40700
_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 0.74952 0.25048 0.71668 1.00000
  Tb2 Tb 0.25048 0.25048 0.71668 1.00000
  Tb3 Tb 0.25048 0.25048 0.28332 1.00000
  Tb4 Tb 0.25048 0.74952 0.71668 1.00000
  Tb5 Tb 0.74952 0.25048 0.28332 1.00000
  Tb6 Tb 0.74952 0.74952 0.71668 1.00000
  Tb7 Tb 0.74952 0.74952 0.28332 1.00000
  Tb8 Tb 0.25048 0.74952 0.28332 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.00000 0.00000 0.00000 1.00000
  Cd4 Cd 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
  Ru3 Ru 0.50000 0.00000 0.50000 1.00000
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