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Tm6AsS5

Alexandria ALEX

Alex-ID: agm006124271 · Space group: C2/m (#12)

Basic Information

Formula
Tm6AsS5
Alex-ID
agm006124271
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.93
ų
Cell a
6.7154
Å
Cell b
6.7154
Å
Cell c
6.7324
Å
α angle
99.52
°
β angle
99.52
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6AsS5
As
1.00 · 8.3%
Tm
6.00 · 50.0%
S
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-2.1445
eV/atom
Corrected total energy
-77.8503
eV
Raw total energy
-74.5330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Tm4AsS3 TmS

Computed at

2023-09-09 07:06:30.747078

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: agm006124271).

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 agm006124271
data_agm006124271
_cell_length_a     6.71544
_cell_length_b     6.71544
_cell_length_c     6.73241
_cell_angle_alpha  99.51767
_cell_angle_beta   99.51768
_cell_angle_gamma  120.07164
_cell_volume       247.92945
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.91350 0.57853 0.74439 1.00000
  Tm2 Tm 0.42147 0.08650 0.25561 1.00000
  Tm3 Tm 0.74827 0.74827 0.25479 1.00000
  Tm4 Tm 0.25173 0.25173 0.74521 1.00000
  Tm5 Tm 0.57853 0.91350 0.74439 1.00000
  Tm6 Tm 0.08650 0.42147 0.25561 1.00000
  S1 S 0.83476 0.16524 0.50000 1.00000
  S2 S 0.66724 0.33276 1.00000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
  S4 S 0.33276 0.66724 0.00000 1.00000
  S5 S 0.16524 0.83476 0.50000 1.00000
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