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TbY2CuS5

Alexandria ALEX

Alex-ID: agm005152371 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbY2CuS5
Alex-ID
agm005152371
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
369.17
ų
Cell a
3.8328
Å
Cell b
8.6568
Å
Cell c
11.4095
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2CuS5
Tb
2.00 · 11.1%
Y
4.00 · 22.2%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
-2.0677
eV/atom
Corrected total energy
-121.9306
eV
Raw total energy
-115.2960
eV

Electronic Structure

Indirect band gap
0.3091
eV
Direct band gap
0.3091
eV
DOS at Fermi level
0.1646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Y2S3 TbCuS2

Computed at

2023-01-19 13:53:25.970997

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: agm005152371).

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 agm005152371
data_agm005152371
_cell_length_a     3.83279
_cell_length_b     8.65678
_cell_length_c     11.40952
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.78980
_cell_volume       369.17093
_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 0.80520 0.61040 0.50974 1.00000
  Tb2 Tb 0.19480 0.38960 0.00974 1.00000
  Y1 Y 0.88151 0.76301 0.80739 1.00000
  Y2 Y 0.10507 0.21014 0.68360 1.00000
  Y3 Y 0.11849 0.23699 0.30739 1.00000
  Y4 Y 0.89493 0.78986 0.18360 1.00000
  Cu1 Cu 0.55839 0.11678 0.95587 1.00000
  Cu2 Cu 0.44161 0.88322 0.45587 1.00000
  S1 S 0.35837 0.71673 0.00147 1.00000
  S2 S 0.67987 0.35973 0.84222 1.00000
  S3 S 0.49744 0.99487 0.77915 1.00000
  S4 S 0.29034 0.58069 0.68025 1.00000
  S5 S 0.95777 0.91554 0.56429 1.00000
  S6 S 0.64163 0.28327 0.50147 1.00000
  S7 S 0.32013 0.64027 0.34222 1.00000
  S8 S 0.50256 0.00513 0.27915 1.00000
  S9 S 0.70966 0.41931 0.18025 1.00000
  S10 S 0.04223 0.08446 0.06429 1.00000
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