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Tb2AlB2Ir2Rh3

Alexandria ALEX

Alex-ID: agm010727263 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tb2AlB2Ir2Rh3
Alex-ID
agm010727263
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
290.43
ų
Cell a
3.1601
Å
Cell b
9.5636
Å
Cell c
9.6097
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2AlB2Ir2Rh3
Tb
4.00 · 20.0%
Al
2.00 · 10.0%
B
4.00 · 20.0%
Ir
4.00 · 20.0%
Rh
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.8307
eV/atom
Corrected total energy
-148.8958
eV
Raw total energy
-148.8958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
7.1287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

Tb(BIr)2 AlRh Tb2AlB2Rh5 TbIr2

Computed at

2024-12-30 22:16:19

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: agm010727263).

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 agm010727263
data_agm010727263
_cell_length_a     3.16009
_cell_length_b     9.56365
_cell_length_c     9.60974
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.42515
_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 0.50000 0.17548 0.17558 1.00000
  Tb2 Tb 0.50000 0.82452 0.82442 1.00000
  Tb3 Tb 0.50000 0.32452 0.67558 1.00000
  Tb4 Tb 0.50000 0.67548 0.32442 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  B1 B 0.50000 0.62492 0.62122 1.00000
  B2 B 0.50000 0.37508 0.37878 1.00000
  B3 B 0.50000 0.87508 0.12122 1.00000
  B4 B 0.50000 0.12492 0.87878 1.00000
  Ir1 Ir 0.00000 0.71933 0.06951 1.00000
  Ir2 Ir 0.00000 0.28067 0.93049 1.00000
  Ir3 Ir 0.00000 0.78067 0.56951 1.00000
  Ir4 Ir 0.00000 0.21933 0.43049 1.00000
  Rh1 Rh 0.00000 0.56870 0.78070 1.00000
  Rh2 Rh 0.00000 0.43130 0.21930 1.00000
  Rh3 Rh 0.00000 0.06870 0.71930 1.00000
  Rh4 Rh 0.00000 0.93130 0.28070 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
  Rh6 Rh 0.00000 0.50000 0.50000 1.00000
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