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Tb2YCuS5

Alexandria ALEX

Alex-ID: agm005152372 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb2YCuS5
Alex-ID
agm005152372
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
368.16
ų
Cell a
3.8385
Å
Cell b
8.6037
Å
Cell c
11.4359
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YCuS5
Tb
4.00 · 22.2%
Y
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-2.0813
eV/atom
Corrected total energy
-118.5124
eV
Raw total energy
-111.8778
eV

Electronic Structure

Indirect band gap
0.3205
eV
Direct band gap
0.3205
eV
DOS at Fermi level
0.1435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Y2S3 TbCuS2 Tb2S3

Computed at

2023-01-19 13:53:01.655388

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: agm005152372).

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 agm005152372
data_agm005152372
_cell_length_a     3.83849
_cell_length_b     8.60368
_cell_length_c     11.43593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.88958
_cell_volume       368.15678
_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 0.88038 0.76077 0.80822 1.00000
  Tb2 Tb 0.10626 0.21252 0.68451 1.00000
  Tb3 Tb 0.11962 0.23923 0.30822 1.00000
  Tb4 Tb 0.89374 0.78748 0.18451 1.00000
  Y1 Y 0.80511 0.61022 0.51008 1.00000
  Y2 Y 0.19489 0.38978 0.01008 1.00000
  Cu1 Cu 0.55780 0.11559 0.95549 1.00000
  Cu2 Cu 0.44220 0.88441 0.45549 1.00000
  S1 S 0.35846 0.71692 0.00139 1.00000
  S2 S 0.68199 0.36397 0.84344 1.00000
  S3 S 0.49763 0.99526 0.77832 1.00000
  S4 S 0.28955 0.57910 0.67888 1.00000
  S5 S 0.95790 0.91580 0.56364 1.00000
  S6 S 0.64154 0.28308 0.50139 1.00000
  S7 S 0.31801 0.63603 0.34344 1.00000
  S8 S 0.50237 0.00474 0.27832 1.00000
  S9 S 0.71045 0.42090 0.17888 1.00000
  S10 S 0.04210 0.08420 0.06364 1.00000
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