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Tb(YBi2)2

Alexandria ALEX

Alex-ID: agm003453028 · Space group: Cmcm (#63)

Basic Information

Formula
Tb(YBi2)2
Alex-ID
agm003453028
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
437.16
ų
Cell a
4.5013
Å
Cell b
6.0973
Å
Cell c
17.1384
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(YBi2)2
Tb
2.00 · 14.3%
Y
4.00 · 28.6%
Bi
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1483
eV/atom
Formation energy
-0.6206
eV/atom
Corrected total energy
-74.8536
eV
Raw total energy
-74.8536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_960_spg63

Decomposition

TbY3Bi4 Tb3YBi4 Bi

Computed at

2022-02-20 05:08:43.491784

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: agm003453028).

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 agm003453028
data_agm003453028
_cell_length_a     4.50130
_cell_length_b     6.09726
_cell_length_c     17.13838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.66166
_cell_volume       437.15531
_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 0.55466 0.10932 0.75000 1.00000
  Tb2 Tb 0.44534 0.89068 0.25000 1.00000
  Y1 Y 0.16104 0.32208 0.42545 1.00000
  Y2 Y 0.83896 0.67792 0.92545 1.00000
  Y3 Y 0.16104 0.32208 0.07455 1.00000
  Y4 Y 0.83896 0.67792 0.57455 1.00000
  Bi1 Bi 0.85349 0.70699 0.12203 1.00000
  Bi2 Bi 0.85349 0.70699 0.37797 1.00000
  Bi3 Bi 0.14651 0.29301 0.87797 1.00000
  Bi4 Bi 0.14651 0.29301 0.62203 1.00000
  Bi5 Bi 0.84595 0.69189 0.75000 1.00000
  Bi6 Bi 0.15405 0.30811 0.25000 1.00000
  Bi7 Bi 0.50000 0.00000 0.00000 1.00000
  Bi8 Bi 0.50000 0.00000 0.50000 1.00000
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