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Tb2Sm(AgSe2)3

Alexandria ALEX

Alex-ID: agm040434493 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm(AgSe2)3
Alex-ID
agm040434493
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.69
ų
Cell a
7.3057
Å
Cell b
7.3057
Å
Cell c
6.8860
Å
α angle
79.81
°
β angle
100.19
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm(AgSe2)3
Tb
2.00 · 16.7%
Sm
1.00 · 8.3%
Ag
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-1.1617
eV/atom
Corrected total energy
-57.4256
eV
Raw total energy
-57.4256
eV

Electronic Structure

Indirect band gap
1.5972
eV
Direct band gap
1.8866
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sm10Se19 Ag2Se TbAgSe2 Ag

Computed at

2024-10-28 16:15:46

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: agm040434493).

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 agm040434493
data_agm040434493
_cell_length_a     7.30571
_cell_length_b     7.30571
_cell_length_c     6.88597
_cell_angle_alpha  79.81475
_cell_angle_beta   100.18525
_cell_angle_gamma  59.99101
_cell_volume       297.68551
_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 0.33313 0.33313 0.00000 1.00000
  Tb2 Tb 0.66687 0.66687 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.16549 0.16549 0.50000 1.00000
  Ag2 Ag 0.83451 0.83451 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.42029 0.91725 0.24793 1.00000
  Se2 Se 0.25472 0.74528 0.75092 1.00000
  Se3 Se 0.57971 0.08275 0.75207 1.00000
  Se4 Se 0.08275 0.57971 0.24793 1.00000
  Se5 Se 0.74528 0.25472 0.24908 1.00000
  Se6 Se 0.91725 0.42029 0.75207 1.00000
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