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Tb3Ho3Bi2Ir

Alexandria ALEX

Alex-ID: agm037009017 · Space group: P-62m (#189)

Basic Information

Formula
Tb3Ho3Bi2Ir
Alex-ID
agm037009017
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
254.03
ų
Cell a
8.3849
Å
Cell b
8.3849
Å
Cell c
4.1721
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho3Bi2Ir
Tb
3.00 · 33.3%
Ho
3.00 · 33.3%
Bi
2.00 · 22.2%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.6718
eV/atom
Corrected total energy
-50.3021
eV
Raw total energy
-50.3021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0601
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

Tb2Ho7 Ho5Bi2Ir Tb5Bi2Ir

Computed at

2025-01-03 18:53:31

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: agm037009017).

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 agm037009017
data_agm037009017
_cell_length_a     8.38490
_cell_length_b     8.38490
_cell_length_c     4.17214
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       254.03027
_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 0.39155 0.00000 0.00000 1.00000
  Tb2 Tb 0.60845 0.60845 0.00000 1.00000
  Tb3 Tb 0.00000 0.39155 0.00000 1.00000
  Ho1 Ho 0.00000 0.76522 0.50000 1.00000
  Ho2 Ho 0.23478 0.23478 0.50000 1.00000
  Ho3 Ho 0.76522 0.00000 0.50000 1.00000
  Bi1 Bi 0.66667 0.33333 0.50000 1.00000
  Bi2 Bi 0.33333 0.66667 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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