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Tb3Y2ThBi6

Alexandria ALEX

Alex-ID: agm033472597 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Y2ThBi6
Alex-ID
agm033472597
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.00
ų
Cell a
7.8077
Å
Cell b
7.8077
Å
Cell c
7.8140
Å
α angle
80.38
°
β angle
99.62
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Y2ThBi6
Tb
3.00 · 25.0%
Y
2.00 · 16.7%
Th
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.8407
eV/atom
Corrected total energy
-67.6198
eV
Raw total energy
-67.6198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Y5ThBi6 Tb5ThBi6

Computed at

2024-12-04 17:06:57

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: agm033472597).

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 agm033472597
data_agm033472597
_cell_length_a     7.80769
_cell_length_b     7.80769
_cell_length_c     7.81401
_cell_angle_alpha  80.38494
_cell_angle_beta   99.61506
_cell_angle_gamma  60.03784
_cell_volume       389.00287
_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 0.16479 0.16479 0.50000 1.00000
  Tb2 Tb 0.83521 0.83521 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.33269 0.33269 0.00000 1.00000
  Y2 Y 0.66731 0.66731 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.42162 0.91552 0.25307 1.00000
  Bi2 Bi 0.25419 0.74581 0.74974 1.00000
  Bi3 Bi 0.57838 0.08448 0.74693 1.00000
  Bi4 Bi 0.08448 0.57838 0.25307 1.00000
  Bi5 Bi 0.74581 0.25419 0.25026 1.00000
  Bi6 Bi 0.91552 0.42162 0.74693 1.00000
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