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Tb3Pr(SmS3)2

Alexandria ALEX

Alex-ID: agm030515083 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Pr(SmS3)2
Alex-ID
agm030515083
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.44
ų
Cell a
8.8959
Å
Cell b
8.8959
Å
Cell c
8.0023
Å
α angle
77.30
°
β angle
102.70
°
γ angle
154.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr(SmS3)2
Tb
3.00 · 25.0%
Pr
1.00 · 8.3%
Sm
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-2.3489
eV/atom
Corrected total energy
-81.0791
eV
Raw total energy
-77.0983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0560
eV
DOS at Fermi level
5.5876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Tb4PrS5 TbSm4S5 PrSm4S5

Computed at

2025-02-03 07:28:16

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: agm030515083).

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 agm030515083
data_agm030515083
_cell_length_a     8.89594
_cell_length_b     8.89594
_cell_length_c     8.00232
_cell_angle_alpha  77.29655
_cell_angle_beta   102.70345
_cell_angle_gamma  154.20827
_cell_volume       268.44025
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.83284 0.16716 0.16770 1.00000
  Tb3 Tb 0.16716 0.83284 0.83230 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.16439 0.83561 0.33480 1.00000
  Sm2 Sm 0.83561 0.16439 0.66520 1.00000
  S1 S 0.66987 0.33013 0.59117 1.00000
  S2 S 0.33355 0.66645 0.92153 1.00000
  S3 S 0.33013 0.66987 0.40883 1.00000
  S4 S 0.00336 0.99664 0.76291 1.00000
  S5 S 0.99664 0.00336 0.23709 1.00000
  S6 S 0.66645 0.33355 0.07847 1.00000
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