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PmTm(ScS3)2

Alexandria ALEX

Alex-ID: agm004959797 · Space group: R3 (#146)

Basic Information

Formula
PmTm(ScS3)2
Alex-ID
agm004959797
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
233.68
ų
Cell a
6.7365
Å
Cell b
6.7365
Å
Cell c
7.1047
Å
α angle
61.70
°
β angle
61.71
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTm(ScS3)2
Pm
1.00 · 10.0%
Tm
1.00 · 10.0%
Sc
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-2.3513
eV/atom
Corrected total energy
-70.1625
eV
Raw total energy
-66.1817
eV

Electronic Structure

Indirect band gap
1.9952
eV
Direct band gap
2.0618
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Pm(TmS2)3 PmScS3 Sc2S3

Computed at

2022-08-03 01:20:19.898965

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: agm004959797).

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 agm004959797
data_agm004959797
_cell_length_a     6.73654
_cell_length_b     6.73649
_cell_length_c     7.10470
_cell_angle_alpha  61.70339
_cell_angle_beta   61.70521
_cell_angle_gamma  60.00101
_cell_volume       233.68163
_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
  Pm1 Pm 0.80652 0.80648 0.58045 1.00000
  Tm1 Tm 0.31457 0.31460 0.05619 1.00000
  Sc1 Sc 0.51447 0.51437 0.45678 1.00000
  Sc2 Sc 0.01071 0.01083 0.96773 1.00000
  S1 S 0.62545 0.23703 0.24161 1.00000
  S2 S 0.23703 0.89586 0.24164 1.00000
  S3 S 0.89594 0.62546 0.24165 1.00000
  S4 S 0.37545 0.73569 0.74303 1.00000
  S5 S 0.73564 0.14577 0.74307 1.00000
  S6 S 0.14583 0.37551 0.74304 1.00000
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