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Tm6CuS5

Alexandria ALEX

Alex-ID: agm006123763 · Space group: C2/m (#12)

Basic Information

Formula
Tm6CuS5
Alex-ID
agm006123763
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.82
ų
Cell a
6.7096
Å
Cell b
6.7096
Å
Cell c
6.6955
Å
α angle
99.66
°
β angle
99.66
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6CuS5
S
5.00 · 41.7%
Tm
6.00 · 50.0%
Cu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.9326
eV/atom
Corrected total energy
-74.8180
eV
Raw total energy
-71.5007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Tm2CuS TmS

Computed at

2023-09-09 08:10:40.419153

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: agm006123763).

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 agm006123763
data_agm006123763
_cell_length_a     6.70958
_cell_length_b     6.70958
_cell_length_c     6.69547
_cell_angle_alpha  99.65616
_cell_angle_beta   99.65618
_cell_angle_gamma  120.03172
_cell_volume       245.81658
_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
  S1 S 0.82856 0.17144 0.50000 1.00000
  S2 S 0.66530 0.33470 1.00000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
  S4 S 0.33470 0.66530 0.00000 1.00000
  S5 S 0.17144 0.82856 0.50000 1.00000
  Tm1 Tm 0.41140 0.08100 0.24572 1.00000
  Tm2 Tm 0.91900 0.58860 0.75428 1.00000
  Tm3 Tm 0.24682 0.24682 0.75150 1.00000
  Tm4 Tm 0.75318 0.75318 0.24850 1.00000
  Tm5 Tm 0.08100 0.41140 0.24572 1.00000
  Tm6 Tm 0.58860 0.91900 0.75428 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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