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HEAS Data Platform · Materials Science Database

Tm6C2S

Alexandria ALEX

Alex-ID: agm005757095 · Space group: C2/m (#12)

Basic Information

Formula
Tm6C2S
Alex-ID
agm005757095
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.89
ų
Cell a
3.6058
Å
Cell b
7.3954
Å
Cell c
8.0127
Å
α angle
102.62
°
β angle
103.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6C2S
Tm
6.00 · 66.7%
C
2.00 · 22.2%
S
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-0.7338
eV/atom
Corrected total energy
-56.0081
eV
Raw total energy
-55.3446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
4.3972
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_161_spg12

Decomposition

Tm6C3S2 Tm2C Tm

Computed at

2023-07-06 14:16:32.919580

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: agm005757095).

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 agm005757095
data_agm005757095
_cell_length_a     3.60585
_cell_length_b     7.39538
_cell_length_c     8.01270
_cell_angle_alpha  102.62330
_cell_angle_beta   103.00338
_cell_angle_gamma  90.00000
_cell_volume       202.88784
_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 0.32553 0.88390 0.65107 1.00000
  Tm2 Tm 0.00982 0.26705 0.01964 1.00000
  Tm3 Tm 0.66998 0.56474 0.33997 1.00000
  Tm4 Tm 0.99018 0.73295 0.98036 1.00000
  Tm5 Tm 0.67447 0.11610 0.34893 1.00000
  Tm6 Tm 0.33002 0.43526 0.66003 1.00000
  C1 C 0.83228 0.66428 0.66457 1.00000
  C2 C 0.16772 0.33572 0.33543 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
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