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Tm2Th2S3

Alexandria ALEX

Alex-ID: agm009809540 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tm2Th2S3
Alex-ID
agm009809540
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
168.15
ų
Cell a
13.4263
Å
Cell b
13.4263
Å
Cell c
13.4263
Å
α angle
16.40
°
β angle
16.40
°
γ angle
16.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Th2S3
Tm
2.00 · 28.6%
Th
2.00 · 28.6%
S
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-1.8742
eV/atom
Corrected total energy
-49.2896
eV
Raw total energy
-47.2992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_488_spg164

Decomposition

TmTh3S4 Tm4ThS5 Th

Computed at

2025-05-28 01:36:11

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: agm009809540).

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 agm009809540
data_agm009809540
_cell_length_a     13.42629
_cell_length_b     13.42629
_cell_length_c     13.42629
_cell_angle_alpha  16.39626
_cell_angle_beta   16.39626
_cell_angle_gamma  16.39626
_cell_volume       168.15450
_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 0.86917 0.86917 0.86917 1.00000
  Tm2 Tm 0.13083 0.13083 0.13083 1.00000
  Th1 Th 0.28786 0.28786 0.28786 1.00000
  Th2 Th 0.71214 0.71214 0.71214 1.00000
  S1 S 0.42514 0.42514 0.42514 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  S3 S 0.57486 0.57486 0.57486 1.00000
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