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Tm6Bi5Se

Alexandria ALEX

Alex-ID: agm006123254 · Space group: C2/m (#12)

Basic Information

Formula
Tm6Bi5Se
Alex-ID
agm006123254
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.66
ų
Cell a
7.5670
Å
Cell b
7.5753
Å
Cell c
7.5616
Å
α angle
59.94
°
β angle
80.38
°
γ angle
70.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Bi5Se
Tm
6.00 · 50.0%
Bi
5.00 · 41.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.9203
eV/atom
Corrected total energy
-60.7685
eV
Raw total energy
-60.7685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Tm5Se6 Tm5Bi3 TmBi

Computed at

2023-09-07 17:48:07.299188

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: agm006123254).

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 agm006123254
data_agm006123254
_cell_length_a     7.56705
_cell_length_b     7.57534
_cell_length_c     7.56162
_cell_angle_alpha  59.93999
_cell_angle_beta   80.37935
_cell_angle_gamma  70.50996
_cell_volume       353.65866
_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 0.75741 0.08035 0.32287 1.00000
  Tm2 Tm 0.24259 0.59679 0.32287 1.00000
  Tm3 Tm 0.25087 0.23931 0.00000 1.00000
  Tm4 Tm 0.74913 0.76069 1.00000 1.00000
  Tm5 Tm 0.75741 0.40321 0.67713 1.00000
  Tm6 Tm 0.24259 0.91965 0.67713 1.00000
  Bi1 Bi 0.50000 0.17158 0.65684 1.00000
  Bi2 Bi 1.00000 0.33462 0.33077 1.00000
  Bi3 Bi 0.50000 0.50000 0.00000 1.00000
  Bi4 Bi 0.00000 0.66538 0.66923 1.00000
  Bi5 Bi 0.50000 0.82842 0.34316 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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