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YTh2Bi3

Alexandria ALEX

Alex-ID: agm005644433 · Space group: C2/m (#12)

Basic Information

Formula
YTh2Bi3
Alex-ID
agm005644433
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
416.13
ų
Cell a
4.5587
Å
Cell b
8.9628
Å
Cell c
11.0329
Å
α angle
106.76
°
β angle
90.00
°
γ angle
104.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTh2Bi3
Y
2.00 · 16.7%
Th
4.00 · 33.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-0.6102
eV/atom
Corrected total energy
-73.2236
eV
Raw total energy
-73.2235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
5.4825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_65_spg12

Decomposition

Y3ThBi4 Th2Bi Th3Bi4

Computed at

2023-08-25 09:37:16.433281

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: agm005644433).

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 agm005644433
data_agm005644433
_cell_length_a     4.55867
_cell_length_b     8.96281
_cell_length_c     11.03290
_cell_angle_alpha  106.76343
_cell_angle_beta   90.00000
_cell_angle_gamma  104.73273
_cell_volume       416.12872
_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
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.16832 0.33664 0.33679 1.00000
  Th2 Th 0.83168 0.66336 0.66321 1.00000
  Th3 Th 0.33319 0.66638 0.16589 1.00000
  Th4 Th 0.66681 0.33362 0.83411 1.00000
  Bi1 Bi 0.97338 0.94675 0.19328 1.00000
  Bi2 Bi 0.02662 0.05325 0.80672 1.00000
  Bi3 Bi 0.69183 0.38366 0.13876 1.00000
  Bi4 Bi 0.30817 0.61634 0.86124 1.00000
  Bi5 Bi 0.36555 0.73111 0.47222 1.00000
  Bi6 Bi 0.63445 0.26889 0.52778 1.00000
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