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TbPmS3

Alexandria ALEX

Alex-ID: agm003710181 · Space group: R-3 (#148)

Basic Information

Formula
TbPmS3
Alex-ID
agm003710181
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
268.04
ų
Cell a
7.0442
Å
Cell b
7.0444
Å
Cell c
7.4460
Å
α angle
61.77
°
β angle
61.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPmS3
Tb
2.00 · 20.0%
Pm
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-2.4390
eV/atom
Corrected total energy
-67.9205
eV
Raw total energy
-63.9397
eV

Electronic Structure

Indirect band gap
2.4558
eV
Direct band gap
2.6009
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1410_spg148

Decomposition

TbPmS3

Computed at

2022-04-18 00:53:34.209811

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: agm003710181).

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 agm003710181
data_agm003710181
_cell_length_a     7.04424
_cell_length_b     7.04443
_cell_length_c     7.44604
_cell_angle_alpha  61.76951
_cell_angle_beta   61.76886
_cell_angle_gamma  60.00023
_cell_volume       268.04107
_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 0.84974 0.84975 0.45077 1.00000
  Tb2 Tb 0.15026 0.15025 0.54923 1.00000
  Pm1 Pm 0.35452 0.35450 0.93649 1.00000
  Pm2 Pm 0.64548 0.64550 0.06351 1.00000
  S1 S 0.75953 0.44823 0.74825 1.00000
  S2 S 0.04401 0.75953 0.74824 1.00000
  S3 S 0.44824 0.04398 0.74825 1.00000
  S4 S 0.24047 0.55177 0.25174 1.00000
  S5 S 0.95599 0.24047 0.25175 1.00000
  S6 S 0.55176 0.95602 0.25175 1.00000
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