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Tm6C2S3N

Alexandria ALEX

Alex-ID: agm034168159 · Space group: C2/m (#12)

Basic Information

Formula
Tm6C2S3N
Alex-ID
agm034168159
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.34
ų
Cell a
8.3112
Å
Cell b
8.3112
Å
Cell c
7.4836
Å
α angle
74.43
°
β angle
74.43
°
γ angle
25.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6C2S3N
Tm
6.00 · 50.0%
C
2.00 · 16.7%
S
3.00 · 25.0%
N
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.7391
eV/atom
Corrected total energy
-86.4803
eV
Raw total energy
-84.4899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tm8C3S4N Tm3CS2 TmN

Computed at

2024-10-15 19:56:48.963632

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: agm034168159).

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 agm034168159
data_agm034168159
_cell_length_a     8.31117
_cell_length_b     8.31117
_cell_length_c     7.48361
_cell_angle_alpha  74.43134
_cell_angle_beta   74.43134
_cell_angle_gamma  25.16553
_cell_volume       211.34369
_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 0.65857 0.65857 0.89440 1.00000
  Tm2 Tm 0.32495 0.32495 0.56134 1.00000
  Tm3 Tm 0.34143 0.34143 0.10560 1.00000
  Tm4 Tm 0.99039 0.99039 0.22794 1.00000
  Tm5 Tm 0.00961 0.00961 0.77206 1.00000
  Tm6 Tm 0.67505 0.67505 0.43866 1.00000
  C1 C 0.16452 0.16452 0.67084 1.00000
  C2 C 0.83548 0.83548 0.32916 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.16577 0.16577 0.16625 1.00000
  S3 S 0.83423 0.83423 0.83375 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
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