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Tb2Pr(AgS2)3

Alexandria ALEX

Alex-ID: agm033257635 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr(AgS2)3
Alex-ID
agm033257635
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.83
ų
Cell a
8.0532
Å
Cell b
8.0532
Å
Cell c
9.5174
Å
α angle
75.65
°
β angle
104.35
°
γ angle
150.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr(AgS2)3
Tb
2.00 · 16.7%
Pr
1.00 · 8.3%
Ag
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-1.6167
eV/atom
Corrected total energy
-66.7680
eV
Raw total energy
-62.7872
eV

Electronic Structure

Indirect band gap
2.1454
eV
Direct band gap
2.2413
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pr10S19 Ag2S TbAgS2 Ag

Computed at

2024-10-28 17:46:09

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: agm033257635).

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 agm033257635
data_agm033257635
_cell_length_a     8.05321
_cell_length_b     8.05321
_cell_length_c     9.51739
_cell_angle_alpha  75.65302
_cell_angle_beta   104.34698
_cell_angle_gamma  150.27461
_cell_volume       295.82711
_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 0.83424 0.16576 0.66246 1.00000
  Tb2 Tb 0.16576 0.83424 0.33754 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.82863 0.17137 0.05636 1.00000
  Ag3 Ag 0.17137 0.82863 0.94364 1.00000
  S1 S 0.31292 0.68708 0.85520 1.00000
  S2 S 0.65746 0.34254 0.52214 1.00000
  S3 S 0.68708 0.31292 0.14480 1.00000
  S4 S 0.98858 0.01142 0.20274 1.00000
  S5 S 0.01142 0.98858 0.79726 1.00000
  S6 S 0.34254 0.65746 0.47786 1.00000
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