Navigation

HEAS Data Platform · Materials Science Database

Tb2Pm2S3

Alexandria ALEX

Alex-ID: agm008902822 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb2Pm2S3
Alex-ID
agm008902822
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
172.41
ų
Cell a
13.0829
Å
Cell b
13.0829
Å
Cell c
13.0829
Å
α angle
17.28
°
β angle
17.28
°
γ angle
17.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm2S3
Tb
2.00 · 28.6%
Pm
2.00 · 28.6%
S
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-1.9886
eV/atom
Corrected total energy
-45.0681
eV
Raw total energy
-43.0777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_119_spg166

Decomposition

TbPm4S5 Tb4PmS5 Tb

Computed at

2024-06-27 20:34:33.987750

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: agm008902822).

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 agm008902822
data_agm008902822
_cell_length_a     13.08293
_cell_length_b     13.08293
_cell_length_c     13.08293
_cell_angle_alpha  17.28017
_cell_angle_beta   17.28017
_cell_angle_gamma  17.28017
_cell_volume       172.41185
_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
  Tb1 Tb 0.70961 0.70961 0.70961 1.00000
  Tb2 Tb 0.29039 0.29039 0.29039 1.00000
  Pm1 Pm 0.12670 0.12670 0.12670 1.00000
  Pm2 Pm 0.87330 0.87330 0.87330 1.00000
  S1 S 0.58387 0.58387 0.58387 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  S3 S 0.41613 0.41613 0.41613 1.00000
Get direct link