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Tb4Ir

Alexandria ALEX

Alex-ID: agm005240942 · Space group: Fd-3m (#227)

Basic Information

Formula
Tb4Ir
Alex-ID
agm005240942
Elements
2
Sites
10
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
323.25
ų
Cell a
7.7035
Å
Cell b
7.7035
Å
Cell c
7.7035
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Ir
Tb
8.00 · 80.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5571
eV/atom
Formation energy
0.1079
eV/atom
Corrected total energy
-53.7017
eV
Raw total energy
-53.7017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_270_spg227

Decomposition

Tb3Ir Tb

Computed at

2023-04-21 09:49:40.851425

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: agm005240942).

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 agm005240942
data_agm005240942
_cell_length_a     7.70346
_cell_length_b     7.70346
_cell_length_c     7.70346
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       323.25288
_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 0.86163 0.86163 0.86163 1.00000
  Tb2 Tb 0.86163 0.41510 0.86163 1.00000
  Tb3 Tb 0.86163 0.86163 0.41510 1.00000
  Tb4 Tb 0.38837 0.83490 0.38837 1.00000
  Tb5 Tb 0.38837 0.38837 0.38837 1.00000
  Tb6 Tb 0.41510 0.86163 0.86163 1.00000
  Tb7 Tb 0.38837 0.38837 0.83490 1.00000
  Tb8 Tb 0.83490 0.38837 0.38837 1.00000
  Ir1 Ir 0.25000 0.25000 0.25000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
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