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Tb(BIr)2

Alexandria ALEX

Alex-ID: agm005265608 · Space group: I4_1/amd (#141)

Basic Information

Formula
Tb(BIr)2
Alex-ID
agm005265608
Elements
3
Sites
20
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
290.32
ų
Cell a
8.2869
Å
Cell b
8.2869
Å
Cell c
8.2869
Å
α angle
133.93
°
β angle
133.93
°
γ angle
67.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(BIr)2
Tb
4.00 · 20.0%
B
8.00 · 40.0%
Ir
8.00 · 40.0%

Energy & Stability

Energy above hull
0.3373
eV/atom
Formation energy
-0.3981
eV/atom
Corrected total energy
-150.7987
eV
Raw total energy
-150.7987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3928_spg141

Decomposition

Tb(BIr)2

Computed at

2023-05-08 00:02:35.132791

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: agm005265608).

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 agm005265608
data_agm005265608
_cell_length_a     8.28686
_cell_length_b     8.28686
_cell_length_c     8.28686
_cell_angle_alpha  133.92823
_cell_angle_beta   133.92823
_cell_angle_gamma  67.20013
_cell_volume       290.31560
_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 0.87500 0.62500 0.75000 1.00000
  Tb2 Tb 0.87500 0.12500 0.25000 1.00000
  Tb3 Tb 0.37500 0.12500 0.25000 1.00000
  Tb4 Tb 0.87500 0.12500 0.75000 1.00000
  B1 B 0.24682 0.38994 0.85688 1.00000
  B2 B 0.53306 0.38994 0.14312 1.00000
  B3 B 0.61006 0.75318 0.14312 1.00000
  B4 B 0.50318 0.86006 0.64312 1.00000
  B5 B 0.61006 0.46694 0.85688 1.00000
  B6 B 0.21694 0.86006 0.35688 1.00000
  B7 B 0.13994 0.49682 0.35688 1.00000
  B8 B 0.13994 0.78306 0.64312 1.00000
  Ir1 Ir 0.47067 0.18121 0.71054 1.00000
  Ir2 Ir 0.47067 0.76013 0.28946 1.00000
  Ir3 Ir 0.81879 0.52933 0.28946 1.00000
  Ir4 Ir 0.27933 0.06879 0.78946 1.00000
  Ir5 Ir 0.23987 0.52933 0.71054 1.00000
  Ir6 Ir 0.27933 0.48987 0.21054 1.00000
  Ir7 Ir 0.93121 0.72067 0.21054 1.00000
  Ir8 Ir 0.51013 0.72067 0.78946 1.00000
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