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TbPm3Tm3S8

Alexandria ALEX

Alex-ID: agm004697282 · Space group: R-3m (#166)

Basic Information

Formula
TbPm3Tm3S8
Alex-ID
agm004697282
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
343.90
ų
Cell a
7.8243
Å
Cell b
7.8243
Å
Cell c
7.9048
Å
α angle
119.67
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm3Tm3S8
Tb
1.00 · 6.7%
Pm
3.00 · 20.0%
Tm
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-2.3955
eV/atom
Corrected total energy
-101.2509
eV
Raw total energy
-95.9432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6047
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Tb2(TmS2)3 Pm2(TmS2)3 TbPm4S5

Computed at

2023-02-20 10:20:48.862917

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: agm004697282).

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 agm004697282
data_agm004697282
_cell_length_a     7.82430
_cell_length_b     7.82431
_cell_length_c     7.90479
_cell_angle_alpha  119.66605
_cell_angle_beta   90.00004
_cell_angle_gamma  120.00108
_cell_volume       343.90105
_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 0.00000 0.00000 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
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  S1 S 0.25571 0.51143 0.26714 1.00000
  S2 S 0.74429 0.48857 0.73286 1.00000
  S3 S 0.74993 0.49985 0.26158 1.00000
  S4 S 0.25007 0.50015 0.73842 1.00000
  S5 S 0.74993 0.01165 0.26158 1.00000
  S6 S 0.25007 0.98835 0.73842 1.00000
  S7 S 0.26171 0.01165 0.26158 1.00000
  S8 S 0.73829 0.98835 0.73842 1.00000
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