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Pm2(TmS2)3

Alexandria ALEX

Alex-ID: agm040503740 · Space group: C2/m (#12)

Basic Information

Formula
Pm2(TmS2)3
Alex-ID
agm040503740
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.51
ų
Cell a
6.7570
Å
Cell b
6.7570
Å
Cell c
6.8301
Å
α angle
80.48
°
β angle
99.52
°
γ angle
60.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(TmS2)3
Pm
2.00 · 18.2%
Tm
3.00 · 27.3%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4224
eV/atom
Corrected total energy
-74.3270
eV
Raw total energy
-70.3462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_72_spg155

Decomposition

Pm2(TmS2)3

Computed at

2024-12-23 21:22:41

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: agm040503740).

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 agm040503740
data_agm040503740
_cell_length_a     6.75696
_cell_length_b     6.75696
_cell_length_c     6.83010
_cell_angle_alpha  80.48080
_cell_angle_beta   99.51920
_cell_angle_gamma  60.21388
_cell_volume       255.50859
_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 0.83478 0.83478 0.00000 1.00000
  Pm2 Pm 0.16522 0.16522 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.66379 0.66379 0.50000 1.00000
  Tm3 Tm 0.33621 0.33621 0.50000 1.00000
  S1 S 0.58830 0.08037 0.26519 1.00000
  S2 S 0.25743 0.74257 0.26041 1.00000
  S3 S 0.91963 0.41170 0.26519 1.00000
  S4 S 0.74257 0.25743 0.73959 1.00000
  S5 S 0.41170 0.91963 0.73481 1.00000
  S6 S 0.08037 0.58830 0.73481 1.00000
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