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Pm5(TaS6)2

Alexandria ALEX

Alex-ID: agm005683034 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(TaS6)2
Alex-ID
agm005683034
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
466.82
ų
Cell a
7.0632
Å
Cell b
8.4878
Å
Cell c
8.9659
Å
α angle
105.64
°
β angle
90.00
°
γ angle
114.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(TaS6)2
Pm
5.00 · 26.3%
Ta
2.00 · 10.5%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-2.1006
eV/atom
Corrected total energy
-136.8993
eV
Raw total energy
-128.9378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4288
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

TaS2 PmS2 Pm2S3

Computed at

2023-06-26 10:12:45.649711

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: agm005683034).

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 agm005683034
data_agm005683034
_cell_length_a     7.06315
_cell_length_b     8.48780
_cell_length_c     8.96595
_cell_angle_alpha  105.63548
_cell_angle_beta   90.00000
_cell_angle_gamma  114.58715
_cell_volume       466.81509
_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 0.29763 0.59527 0.64278 1.00000
  Pm2 Pm 0.31349 0.62697 0.16886 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.68651 0.37303 0.83114 1.00000
  Pm5 Pm 0.70237 0.40473 0.35722 1.00000
  Ta1 Ta 0.75606 0.00000 0.00000 1.00000
  Ta2 Ta 0.24394 1.00000 1.00000 1.00000
  S1 S 0.99720 0.99440 0.18884 1.00000
  S2 S 0.09040 0.66924 0.91598 1.00000
  S3 S 0.57884 0.66924 0.91598 1.00000
  S4 S 0.10273 0.70142 0.43052 1.00000
  S5 S 0.59869 0.70142 0.43052 1.00000
  S6 S 0.49641 0.99281 0.80052 1.00000
  S7 S 0.50359 0.00719 0.19948 1.00000
  S8 S 0.89727 0.29858 0.56948 1.00000
  S9 S 0.40131 0.29858 0.56948 1.00000
  S10 S 0.90960 0.33076 0.08402 1.00000
  S11 S 0.42116 0.33076 0.08402 1.00000
  S12 S 0.00280 0.00560 0.81116 1.00000
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