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Pm(TiS2)2

Alexandria ALEX

Alex-ID: agm095989470 · Space group: P2/m (#10)

Basic Information

Formula
Pm(TiS2)2
Alex-ID
agm095989470
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
144.82
ų
Cell a
3.5804
Å
Cell b
5.9704
Å
Cell c
6.7758
Å
α angle
90.95
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(TiS2)2
Pm
1.00 · 14.3%
Ti
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1531
eV/atom
Formation energy
-1.9176
eV/atom
Corrected total energy
-50.4738
eV
Raw total energy
-47.8199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
4.7935
Total magnetisation
0.1480
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Pm2S3 TiS Ti3S4

Computed at

2025-04-11 13:33:37

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: agm095989470).

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 agm095989470
data_agm095989470
_cell_length_a     3.58037
_cell_length_b     5.97040
_cell_length_c     6.77576
_cell_angle_alpha  90.95446
_cell_angle_beta   89.98469
_cell_angle_gamma  89.99616
_cell_volume       144.82010
_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 0.00038 0.99976 0.50002 1.00000
  Ti1 Ti 0.00019 0.00023 0.00006 1.00000
  Ti2 Ti 0.49967 0.49982 0.99995 1.00000
  S1 S 0.50032 0.83074 0.78277 1.00000
  S2 S 0.99991 0.33808 0.78905 1.00000
  S3 S 0.99948 0.66193 0.21069 1.00000
  S4 S 0.50006 0.16944 0.21745 1.00000
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