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Tb3Pm3SmS8

Alexandria ALEX

Alex-ID: agm004697191 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb3Pm3SmS8
Alex-ID
agm004697191
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
355.32
ų
Cell a
7.9336
Å
Cell b
7.9338
Å
Cell c
7.9666
Å
α angle
119.86
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pm3SmS8
Tb
3.00 · 20.0%
Pm
3.00 · 20.0%
Sm
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-2.4076
eV/atom
Corrected total energy
-102.0060
eV
Raw total energy
-96.6983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Tb3(SmS3)2 Tb3(PmS3)2 Pm4SmS5

Computed at

2022-07-03 07:52:23.996440

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: agm004697191).

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 agm004697191
data_agm004697191
_cell_length_a     7.93357
_cell_length_b     7.93379
_cell_length_c     7.96660
_cell_angle_alpha  119.86188
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99908
_cell_volume       355.31802
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  S1 S 0.25313 0.50626 0.25940 1.00000
  S2 S 0.74687 0.49374 0.74060 1.00000
  S3 S 0.74827 0.49655 0.25472 1.00000
  S4 S 0.25173 0.50345 0.74528 1.00000
  S5 S 0.74828 0.00644 0.25472 1.00000
  S6 S 0.25172 0.99356 0.74528 1.00000
  S7 S 0.25817 0.00644 0.25472 1.00000
  S8 S 0.74183 0.99356 0.74528 1.00000
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