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TbCuSn2Se5

Alexandria ALEX

Alex-ID: agm005155000 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbCuSn2Se5
Alex-ID
agm005155000
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
523.79
ų
Cell a
3.9947
Å
Cell b
9.8547
Å
Cell c
13.5875
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCuSn2Se5
Tb
2.00 · 11.1%
Cu
2.00 · 11.1%
Sn
4.00 · 22.2%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1050
eV/atom
Formation energy
-0.6659
eV/atom
Corrected total energy
-80.4881
eV
Raw total energy
-80.4881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0934
eV
DOS at Fermi level
10.5432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_383_spg36

Decomposition

Tb8Se15 SnSe2 Cu3SnSe4 SnSe

Computed at

2023-01-20 07:04:04.819748

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: agm005155000).

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 agm005155000
data_agm005155000
_cell_length_a     3.99470
_cell_length_b     9.85472
_cell_length_c     13.58749
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.69368
_cell_volume       523.79191
_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 0.81056 0.62113 0.52831 1.00000
  Tb2 Tb 0.18944 0.37887 0.02831 1.00000
  Cu1 Cu 0.57152 0.14304 0.94454 1.00000
  Cu2 Cu 0.42848 0.85696 0.44454 1.00000
  Sn1 Sn 0.93488 0.86977 0.72487 1.00000
  Sn2 Sn 0.16853 0.33706 0.69146 1.00000
  Sn3 Sn 0.06512 0.13023 0.22487 1.00000
  Sn4 Sn 0.83147 0.66294 0.19146 1.00000
  Se1 Se 0.33608 0.67215 0.05220 1.00000
  Se2 Se 0.68990 0.37979 0.88117 1.00000
  Se3 Se 0.52239 0.04479 0.78096 1.00000
  Se4 Se 0.31502 0.63003 0.68901 1.00000
  Se5 Se 0.96512 0.93025 0.53145 1.00000
  Se6 Se 0.66392 0.32785 0.55220 1.00000
  Se7 Se 0.31010 0.62021 0.38117 1.00000
  Se8 Se 0.47761 0.95521 0.28096 1.00000
  Se9 Se 0.68498 0.36997 0.18901 1.00000
  Se10 Se 0.03488 0.06975 0.03145 1.00000
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