Tm2PdS3

Alexandria ALEX

Alex-ID: agm033947223 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Tm2PdS3

Alex-ID

agm033947223

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

515.31

Å³

Cell a

6.8073

Cell b

6.8449

Cell c

12.3662

α angle

100.68

β angle

100.81

γ angle

109.17

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm2PdS3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0824

eV/atom

Formation energy

-1.9851

eV/atom

Corrected total energy

-153.7142

Raw total energy

-145.7527

Electronic Structure

Indirect band gap

0.5892

Direct band gap

0.7063

DOS at Fermi level

-0.1866

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3_2988_spg70

Decomposition

Tm2S3 Pd

Computed at

2025-04-14 09:16:20

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: agm033947223).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm033947223
data_agm033947223
_cell_length_a     6.80729
_cell_length_b     6.84490
_cell_length_c     12.36622
_cell_angle_alpha  100.68305
_cell_angle_beta   100.81191
_cell_angle_gamma  109.16898
_cell_volume       515.30832
_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 0.99446 0.50094 0.00036 1.00000
  Tm2 Tm 0.41591 0.41066 0.82683 1.00000
  Tm3 Tm 0.82196 0.33090 0.66763 1.00000
  Tm4 Tm 0.23810 0.23549 0.49107 1.00000
  Tm5 Tm 0.75602 0.75094 0.50390 1.00000
  Tm6 Tm 0.66067 0.16036 0.32237 1.00000
  Tm7 Tm 0.57545 0.56779 0.16503 1.00000
  Tm8 Tm 0.48433 0.99127 0.99149 1.00000
  Pd1 Pd 0.84525 0.72149 0.82789 1.00000
  Pd2 Pd 0.38786 0.01475 0.66483 1.00000
  Pd3 Pd 0.13364 0.77366 0.42888 1.00000
  Pd4 Pd 0.26126 0.13625 0.16253 1.00000
  S1 S 0.17107 0.64694 0.83437 1.00000
  S2 S 0.67234 0.17132 0.84120 1.00000
  S3 S 0.06570 0.09764 0.66246 1.00000
  S4 S 0.56144 0.56434 0.65038 1.00000
  S5 S 0.97628 0.46357 0.49731 1.00000
  S6 S 0.51954 0.00499 0.49002 1.00000
  S7 S 0.43559 0.42145 0.34038 1.00000
  S8 S 0.89130 0.91067 0.32933 1.00000
  S9 S 0.81338 0.31909 0.15311 1.00000
  S10 S 0.33884 0.81293 0.15647 1.00000
  S11 S 0.25124 0.25837 0.98932 1.00000
  S12 S 0.72832 0.73424 0.00278 1.00000

Get direct link