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Tm5SnBi5

Alexandria ALEX

Alex-ID: agm003673077 · Space group: C2/m (#12)

Basic Information

Formula
Tm5SnBi5
Alex-ID
agm003673077
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.16
ų
Cell a
6.1581
Å
Cell b
7.6285
Å
Cell c
8.6899
Å
α angle
106.89
°
β angle
90.00
°
γ angle
113.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5SnBi5
Tm
5.00 · 45.5%
Sn
1.00 · 9.1%
Bi
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2157
eV/atom
Formation energy
-0.4971
eV/atom
Corrected total energy
-51.2331
eV
Raw total energy
-51.2331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
7.7786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

TmSn2 Bi TmBi

Computed at

2022-04-09 17:36:42.632266

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: agm003673077).

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 agm003673077
data_agm003673077
_cell_length_a     6.15808
_cell_length_b     7.62849
_cell_length_c     8.68990
_cell_angle_alpha  106.88912
_cell_angle_beta   90.00000
_cell_angle_gamma  113.80492
_cell_volume       354.16462
_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
  Tm1 Tm 0.82879 0.65758 0.15965 1.00000
  Tm2 Tm 0.83308 0.66616 0.67045 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Tm4 Tm 0.16692 0.33384 0.32955 1.00000
  Tm5 Tm 0.17121 0.34242 0.84035 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.65992 0.31984 0.34250 1.00000
  Bi2 Bi 0.65416 0.30831 0.80919 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.34584 0.69169 0.19081 1.00000
  Bi5 Bi 0.34008 0.68016 0.65750 1.00000
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