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Tm6Tc2Bi

Alexandria ALEX

Alex-ID: agm005808031 · Space group: Immm (#71)

Basic Information

Formula
Tm6Tc2Bi
Alex-ID
agm005808031
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
469.14
ų
Cell a
8.4947
Å
Cell b
8.4947
Å
Cell c
8.4947
Å
α angle
104.49
°
β angle
112.78
°
γ angle
111.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Tc2Bi
Tm
12.00 · 66.7%
Tc
4.00 · 22.2%
Bi
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.2724
eV/atom
Corrected total energy
-107.7865
eV
Raw total energy
-107.7865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
16.4807
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Tm3Tc Tm6TcBi2 TmTc2

Computed at

2023-07-09 19:04:16.718713

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: agm005808031).

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 agm005808031
data_agm005808031
_cell_length_a     8.49468
_cell_length_b     8.49468
_cell_length_c     8.49468
_cell_angle_alpha  104.49432
_cell_angle_beta   112.77688
_cell_angle_gamma  111.25824
_cell_volume       469.13631
_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 0.53346 0.81480 0.71866 1.00000
  Tm2 Tm 0.46654 0.18520 0.28134 1.00000
  Tm3 Tm 0.09613 0.81480 0.28134 1.00000
  Tm4 Tm 0.90387 0.18520 0.71866 1.00000
  Tm5 Tm 0.78291 0.02722 0.24431 1.00000
  Tm6 Tm 0.21709 0.97278 0.75569 1.00000
  Tm7 Tm 0.21709 0.46140 0.24431 1.00000
  Tm8 Tm 0.78291 0.53860 0.75569 1.00000
  Tm9 Tm 0.68419 0.33405 0.01823 1.00000
  Tm10 Tm 0.31581 0.66595 0.98177 1.00000
  Tm11 Tm 0.31581 0.33405 0.64986 1.00000
  Tm12 Tm 0.68419 0.66595 0.35014 1.00000
  Tc1 Tc 0.50000 0.11694 0.61694 1.00000
  Tc2 Tc 0.50000 0.88306 0.38306 1.00000
  Tc3 Tc 0.66654 0.66654 0.00000 1.00000
  Tc4 Tc 0.33346 0.33346 1.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
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