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Tm3(AsS)2

Alexandria ALEX

Alex-ID: agm003308554 · Space group: C2/m (#12)

Basic Information

Formula
Tm3(AsS)2
Alex-ID
agm003308554
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.66
ų
Cell a
3.9678
Å
Cell b
7.0933
Å
Cell c
7.6978
Å
α angle
117.62
°
β angle
104.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(AsS)2
Tm
3.00 · 42.9%
As
2.00 · 28.6%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2221
eV/atom
Formation energy
-1.6826
eV/atom
Corrected total energy
-42.7467
eV
Raw total energy
-41.4198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_466_spg12

Decomposition

TmAsS TmAs Tm2S3

Computed at

2022-02-04 15:06:16.533417

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: agm003308554).

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 agm003308554
data_agm003308554
_cell_length_a     3.96781
_cell_length_b     7.09330
_cell_length_c     7.69776
_cell_angle_alpha  117.62070
_cell_angle_beta   104.93512
_cell_angle_gamma  90.00000
_cell_volume       183.66168
_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 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.27674 0.75833 0.55347 1.00000
  Tm3 Tm 0.72326 0.24167 0.44653 1.00000
  As1 As 0.63545 0.78454 0.27091 1.00000
  As2 As 0.36455 0.21546 0.72909 1.00000
  S1 S 0.86897 0.67003 0.73794 1.00000
  S2 S 0.13103 0.32997 0.26206 1.00000
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