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Y5TmBi6

Alexandria ALEX

Alex-ID: agm034312668 · Space group: C2/m (#12)

Basic Information

Formula
Y5TmBi6
Alex-ID
agm034312668
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.90
ų
Cell a
9.9994
Å
Cell b
9.9994
Å
Cell c
8.9498
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5TmBi6
Y
5.00 · 41.7%
Tm
1.00 · 8.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.8791
eV/atom
Corrected total energy
-70.6212
eV
Raw total energy
-70.6212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
1.7227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Y3TmBi4 YBi

Computed at

2024-12-12 10:30:36

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: agm034312668).

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 agm034312668
data_agm034312668
_cell_length_a     9.99944
_cell_length_b     9.99944
_cell_length_c     8.94978
_cell_angle_alpha  77.06743
_cell_angle_beta   102.93257
_cell_angle_gamma  154.13949
_cell_volume       379.89911
_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 0.50000 0.00000 1.00000
  Y2 Y 0.16739 0.83261 0.33341 1.00000
  Y3 Y 0.83261 0.16739 0.66659 1.00000
  Y4 Y 0.16647 0.83353 0.83305 1.00000
  Y5 Y 0.83353 0.16647 0.16695 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.66545 0.33455 0.58247 1.00000
  Bi2 Bi 0.33332 0.66668 0.91683 1.00000
  Bi3 Bi 0.33455 0.66545 0.41753 1.00000
  Bi4 Bi 0.00035 0.99965 0.25288 1.00000
  Bi5 Bi 0.99965 0.00035 0.74712 1.00000
  Bi6 Bi 0.66668 0.33332 0.08317 1.00000
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