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Tb4Pm3SmS8

Alexandria ALEX

Alex-ID: agm083061827 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4Pm3SmS8
Alex-ID
agm083061827
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
356.26
ų
Cell a
7.9590
Å
Cell b
7.9590
Å
Cell c
7.9590
Å
α angle
59.97
°
β angle
59.97
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pm3SmS8
Tb
4.00 · 25.0%
Pm
3.00 · 18.8%
Sm
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-2.3494
eV/atom
Corrected total energy
-108.1152
eV
Raw total energy
-102.8076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

PmSm4S5 Tb4PmS5 Pm4SmS5

Computed at

2025-03-02 04:27:04

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: agm083061827).

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 agm083061827
data_agm083061827
_cell_length_a     7.95901
_cell_length_b     7.95901
_cell_length_c     7.95901
_cell_angle_alpha  59.97019
_cell_angle_beta   59.97019
_cell_angle_gamma  59.97019
_cell_volume       356.26076
_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 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  S1 S 0.74721 0.25985 0.74721 1.00000
  S2 S 0.25279 0.74015 0.25279 1.00000
  S3 S 0.25985 0.74721 0.74721 1.00000
  S4 S 0.74015 0.25279 0.25279 1.00000
  S5 S 0.74721 0.74721 0.25985 1.00000
  S6 S 0.25279 0.25279 0.74015 1.00000
  S7 S 0.25354 0.25354 0.25354 1.00000
  S8 S 0.74646 0.74646 0.74646 1.00000
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