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Tb3Y2ScBi6

Alexandria ALEX

Alex-ID: agm004602002 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Y2ScBi6
Alex-ID
agm004602002
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.86
ų
Cell a
4.4548
Å
Cell b
8.9085
Å
Cell c
9.9541
Å
α angle
102.85
°
β angle
102.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Y2ScBi6
Tb
3.00 · 25.0%
Y
2.00 · 16.7%
Sc
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.8421
eV/atom
Corrected total energy
-66.5453
eV
Raw total energy
-66.5453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
2.0686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tb3YBi4 TbY3Bi4 ScBi

Computed at

2022-06-29 05:14:18.343478

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: agm004602002).

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 agm004602002
data_agm004602002
_cell_length_a     4.45484
_cell_length_b     8.90850
_cell_length_c     9.95409
_cell_angle_alpha  102.85216
_cell_angle_beta   102.93052
_cell_angle_gamma  90.00000
_cell_volume       374.85911
_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
  Tb2 Tb 0.83135 0.16556 0.66270 1.00000
  Tb3 Tb 0.16865 0.83444 0.33730 1.00000
  Y1 Y 0.83425 0.66732 0.66850 1.00000
  Y2 Y 0.16575 0.33268 0.33150 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.33785 0.91879 0.67569 1.00000
  Bi2 Bi 0.66686 0.58321 0.33372 1.00000
  Bi3 Bi 0.66215 0.08121 0.32431 1.00000
  Bi4 Bi 0.99897 0.23900 0.99795 1.00000
  Bi5 Bi 0.00103 0.76100 0.00205 1.00000
  Bi6 Bi 0.33314 0.41679 0.66628 1.00000
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