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Tm6InBi3

Alexandria ALEX

Alex-ID: agm003577321 · Space group: Cmcm (#63)

Basic Information

Formula
Tm6InBi3
Alex-ID
agm003577321
Elements
3
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
573.97
ų
Cell a
8.4779
Å
Cell b
8.2288
Å
Cell c
8.2288
Å
α angle
88.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6InBi3
Tm
12.00 · 60.0%
In
2.00 · 10.0%
Bi
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.5379
eV/atom
Corrected total energy
-93.2410
eV
Raw total energy
-93.2410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
16.4398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_267_spg14

Decomposition

Tm5Bi3 Tm10(InBi)3 TmBi

Computed at

2022-03-29 14:53:10.470644

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: agm003577321).

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 agm003577321
data_agm003577321
_cell_length_a     8.47791
_cell_length_b     8.22876
_cell_length_c     8.22876
_cell_angle_alpha  88.97115
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       573.96803
_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 0.14853 0.65556 0.65558 1.00000
  Tm2 Tm 0.64853 0.65558 0.65556 1.00000
  Tm3 Tm 0.39857 0.50069 0.00758 1.00000
  Tm4 Tm 0.89857 0.00758 0.50069 1.00000
  Tm5 Tm 0.14220 0.16224 0.83776 1.00000
  Tm6 Tm 0.65482 0.16226 0.83774 1.00000
  Tm7 Tm 0.15482 0.83774 0.16226 1.00000
  Tm8 Tm 0.64220 0.83776 0.16224 1.00000
  Tm9 Tm 0.39857 0.99242 0.49931 1.00000
  Tm10 Tm 0.89857 0.49931 0.99242 1.00000
  Tm11 Tm 0.14853 0.34442 0.34444 1.00000
  Tm12 Tm 0.64853 0.34444 0.34442 1.00000
  In1 In 0.89859 0.35621 0.64379 1.00000
  In2 In 0.39859 0.64379 0.35621 1.00000
  Bi1 Bi 0.39851 0.85207 0.85358 1.00000
  Bi2 Bi 0.89851 0.85358 0.85207 1.00000
  Bi3 Bi 0.39852 0.35537 0.64463 1.00000
  Bi4 Bi 0.89852 0.64463 0.35537 1.00000
  Bi5 Bi 0.89851 0.14793 0.14642 1.00000
  Bi6 Bi 0.39851 0.14642 0.14793 1.00000
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