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Tm3Bi2Sb

Alexandria ALEX

Alex-ID: agm033606728 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm3Bi2Sb
Alex-ID
agm033606728
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
180.64
ų
Cell a
9.8371
Å
Cell b
9.8371
Å
Cell c
9.8371
Å
α angle
154.16
°
β angle
154.16
°
γ angle
36.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Bi2Sb
Tm
3.00 · 50.0%
Bi
2.00 · 33.3%
Sb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.8757
eV/atom
Corrected total energy
-30.5529
eV
Raw total energy
-30.5529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
1.0652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_387_spg119

Decomposition

Tm3Bi2Sb

Computed at

2025-03-07 08:40:49

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: agm033606728).

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 agm033606728
data_agm033606728
_cell_length_a     9.83715
_cell_length_b     9.83715
_cell_length_c     9.83715
_cell_angle_alpha  154.15600
_cell_angle_beta   154.15600
_cell_angle_gamma  36.87290
_cell_volume       180.64390
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.33611 0.33611 0.00000 1.00000
  Tm3 Tm 0.66389 0.66389 0.00000 1.00000
  Bi1 Bi 0.16737 0.16737 0.00000 1.00000
  Bi2 Bi 0.83263 0.83263 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
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