Navigation

HEAS Data Platform · Materials Science Database

Tm6Bi2C

Alexandria ALEX

Alex-ID: agm005779988 · Space group: Fm-3m (#225)

Basic Information

Formula
Tm6Bi2C
Alex-ID
agm005779988
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
459.27
ų
Cell a
6.8894
Å
Cell b
6.8908
Å
Cell c
9.6741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Bi2C
Tm
12.00 · 66.7%
Bi
4.00 · 22.2%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.4019
eV/atom
Corrected total energy
-94.8638
eV
Raw total energy
-94.8638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7867
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Tm3BiC Tm5Bi3 Tm

Computed at

2023-07-06 15:30:22.635712

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: agm005779988).

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 agm005779988
data_agm005779988
_cell_length_a     6.88939
_cell_length_b     6.89085
_cell_length_c     9.67409
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99984
_cell_angle_gamma  90.00000
_cell_volume       459.26521
_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 0.00007 0.00008 0.25285 1.00000
  Tm2 Tm 0.75366 0.75399 0.49997 1.00000
  Tm3 Tm 0.74609 0.74627 0.00004 1.00000
  Tm4 Tm 0.75391 0.24627 0.49996 1.00000
  Tm5 Tm 0.74634 0.25399 0.00003 1.00000
  Tm6 Tm 0.49993 0.50008 0.24715 1.00000
  Tm7 Tm 0.99993 0.99992 0.74715 1.00000
  Tm8 Tm 0.24634 0.24601 0.50003 1.00000
  Tm9 Tm 0.25391 0.25373 0.99996 1.00000
  Tm10 Tm 0.24609 0.75373 0.50004 1.00000
  Tm11 Tm 0.25366 0.74601 0.99997 1.00000
  Tm12 Tm 0.50007 0.49992 0.75285 1.00000
  Bi1 Bi 0.99995 0.50002 0.75001 1.00000
  Bi2 Bi 0.50005 0.00002 0.74999 1.00000
  Bi3 Bi 0.49995 0.99998 0.25001 1.00000
  Bi4 Bi 0.00005 0.49998 0.24999 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
Get direct link