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Tb6Ir3PdRh2

Alexandria ALEX

Alex-ID: agm035452279 · Space group: Immm (#71)

Basic Information

Formula
Tb6Ir3PdRh2
Alex-ID
agm035452279
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
247.12
ų
Cell a
8.4557
Å
Cell b
8.4557
Å
Cell c
8.4557
Å
α angle
146.45
°
β angle
131.72
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Ir3PdRh2
Tb
6.00 · 50.0%
Ir
3.00 · 25.0%
Pd
1.00 · 8.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.8532
eV/atom
Corrected total energy
-84.5108
eV
Raw total energy
-84.5108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Tb2IrRh Tb4Ir2PdRh

Computed at

2024-11-01 02:49:43.994905

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: agm035452279).

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 agm035452279
data_agm035452279
_cell_length_a     8.45568
_cell_length_b     8.45568
_cell_length_c     8.45568
_cell_angle_alpha  146.44613
_cell_angle_beta   131.72354
_cell_angle_gamma  60.07251
_cell_volume       247.11723
_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 0.41951 0.16809 0.25143 1.00000
  Tb2 Tb 0.08334 0.83191 0.25143 1.00000
  Tb3 Tb 0.58049 0.83191 0.74857 1.00000
  Tb4 Tb 0.74667 0.50000 0.24667 1.00000
  Tb5 Tb 0.25333 0.50000 0.75333 1.00000
  Tb6 Tb 0.91666 0.16809 0.74857 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.16624 0.66624 0.50000 1.00000
  Ir3 Ir 0.83376 0.33376 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.66603 0.66603 0.00000 1.00000
  Rh2 Rh 0.33397 0.33397 0.00000 1.00000
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