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Tm2PaS3

Alexandria ALEX

Alex-ID: agm005649871 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Tm2PaS3
Alex-ID
agm005649871
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
244.71
ų
Cell a
3.7652
Å
Cell b
3.7652
Å
Cell c
19.9320
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2PaS3
Tm
4.00 · 33.3%
Pa
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-2.1320
eV/atom
Corrected total energy
-87.2322
eV
Raw total energy
-83.2514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.6960
Total magnetisation
0.0047
μB

Additional Information

Prototype ID

AB2C3_1369_spg194

Decomposition

Tm5S6 TmPa2S3 Pa

Computed at

2023-08-25 04:23:36.333138

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: agm005649871).

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 agm005649871
data_agm005649871
_cell_length_a     3.76516
_cell_length_b     3.76516
_cell_length_c     19.93201
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       244.70840
_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 0.33333 0.66667 0.91471 1.00000
  Tm2 Tm 0.66667 0.33333 0.08529 1.00000
  Tm3 Tm 0.66667 0.33333 0.41471 1.00000
  Tm4 Tm 0.33333 0.66667 0.58529 1.00000
  Pa1 Pa 0.00000 0.00000 0.25000 1.00000
  Pa2 Pa 0.00000 0.00000 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.33333 0.66667 0.16070 1.00000
  S3 S 0.33333 0.66667 0.33930 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
  S5 S 0.66667 0.33333 0.66070 1.00000
  S6 S 0.66667 0.33333 0.83930 1.00000
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