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Tm5BiSb4

Alexandria ALEX

Alex-ID: agm057239355 · Space group: R-3m (#166)

Basic Information

Formula
Tm5BiSb4
Alex-ID
agm057239355
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
291.97
ų
Cell a
17.8781
Å
Cell b
17.8781
Å
Cell c
17.8781
Å
α angle
14.02
°
β angle
14.02
°
γ angle
14.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5BiSb4
Tm
5.00 · 50.0%
Bi
1.00 · 10.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.0063
eV/atom
Corrected total energy
-52.7910
eV
Raw total energy
-52.7910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3149
eV
DOS at Fermi level
1.6412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_122_spg8

Decomposition

Tm4BiSb3 TmSb

Computed at

2025-01-16 02:34:52

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: agm057239355).

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 agm057239355
data_agm057239355
_cell_length_a     17.87815
_cell_length_b     17.87815
_cell_length_c     17.87815
_cell_angle_alpha  14.02175
_cell_angle_beta   14.02175
_cell_angle_gamma  14.02175
_cell_volume       291.96570
_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 0.70136 0.70136 0.70136 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.10070 0.10070 0.10070 1.00000
  Tm4 Tm 0.29864 0.29864 0.29864 1.00000
  Tm5 Tm 0.89930 0.89930 0.89930 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.59921 0.59921 0.59921 1.00000
  Sb2 Sb 0.19971 0.19971 0.19971 1.00000
  Sb3 Sb 0.80029 0.80029 0.80029 1.00000
  Sb4 Sb 0.40079 0.40079 0.40079 1.00000
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