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TmAsS3

Alexandria ALEX

Alex-ID: agm005878490 · Space group: Pnma (#62)

Basic Information

Formula
TmAsS3
Alex-ID
agm005878490
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
520.32
ų
Cell a
3.7861
Å
Cell b
9.9415
Å
Cell c
13.8237
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAsS3
Tm
4.00 · 20.0%
As
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-1.4362
eV/atom
Corrected total energy
-114.7371
eV
Raw total energy
-106.7755
eV

Electronic Structure

Indirect band gap
0.6150
eV
Direct band gap
0.6150
eV
DOS at Fermi level
-0.1239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_185_spg62

Decomposition

As2S3 Tm2S3

Computed at

2023-07-05 22:12:09.838290

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: agm005878490).

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 agm005878490
data_agm005878490
_cell_length_a     3.78607
_cell_length_b     9.94155
_cell_length_c     13.82370
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       520.31530
_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 0.25000 0.84762 0.53724 1.00000
  Tm2 Tm 0.75000 0.65238 0.03724 1.00000
  Tm3 Tm 0.75000 0.15238 0.46276 1.00000
  Tm4 Tm 0.25000 0.34762 0.96276 1.00000
  As1 As 0.75000 0.55221 0.62416 1.00000
  As2 As 0.25000 0.94779 0.12416 1.00000
  As3 As 0.25000 0.44779 0.37584 1.00000
  As4 As 0.75000 0.05221 0.87584 1.00000
  S1 S 0.25000 0.67270 0.69332 1.00000
  S2 S 0.75000 0.82730 0.19332 1.00000
  S3 S 0.75000 0.32730 0.30668 1.00000
  S4 S 0.25000 0.17270 0.80668 1.00000
  S5 S 0.75000 0.99089 0.61477 1.00000
  S6 S 0.25000 0.50911 0.11477 1.00000
  S7 S 0.25000 0.00911 0.38523 1.00000
  S8 S 0.75000 0.49089 0.88523 1.00000
  S9 S 0.75000 0.65618 0.47620 1.00000
  S10 S 0.25000 0.84382 0.97620 1.00000
  S11 S 0.25000 0.34382 0.52380 1.00000
  S12 S 0.75000 0.15618 0.02380 1.00000
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