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TbY4Bi5

Alexandria ALEX

Alex-ID: agm015367103 · Space group: I4/m (#87)

Basic Information

Formula
TbY4Bi5
Alex-ID
agm015367103
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
318.87
ų
Cell a
7.7683
Å
Cell b
7.7683
Å
Cell c
7.7683
Å
α angle
99.58
°
β angle
99.58
°
γ angle
131.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY4Bi5
Tb
1.00 · 10.0%
Y
4.00 · 40.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.8955
eV/atom
Corrected total energy
-58.8439
eV
Raw total energy
-58.8439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1699
eV
DOS at Fermi level
1.8545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_236_spg79

Decomposition

TbY3Bi4 YBi

Computed at

2025-01-19 12:33:42

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: agm015367103).

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 agm015367103
data_agm015367103
_cell_length_a     7.76830
_cell_length_b     7.76830
_cell_length_c     7.76830
_cell_angle_alpha  99.58399
_cell_angle_beta   99.58399
_cell_angle_gamma  131.83699
_cell_volume       318.87070
_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 0.50000 0.00000 1.00000
  Y1 Y 0.89992 0.70003 0.59995 1.00000
  Y2 Y 0.29997 0.89992 0.19989 1.00000
  Y3 Y 0.70003 0.10008 0.80011 1.00000
  Y4 Y 0.10008 0.29997 0.40005 1.00000
  Bi1 Bi 0.80021 0.40001 0.20022 1.00000
  Bi2 Bi 0.19979 0.59999 0.79978 1.00000
  Bi3 Bi 0.59999 0.80021 0.40019 1.00000
  Bi4 Bi 0.00000 0.00000 0.00000 1.00000
  Bi5 Bi 0.40001 0.19979 0.59981 1.00000
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