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TbY2CuTe5

Alexandria ALEX

Alex-ID: agm005152385 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbY2CuTe5
Alex-ID
agm005152385
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
516.98
ų
Cell a
4.2358
Å
Cell b
9.6818
Å
Cell c
12.9190
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2CuTe5
Tb
2.00 · 11.1%
Y
4.00 · 22.2%
Cu
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-1.1249
eV/atom
Corrected total energy
-95.1013
eV
Raw total energy
-95.1013
eV

Electronic Structure

Indirect band gap
0.0334
eV
Direct band gap
0.0334
eV
DOS at Fermi level
0.5183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

TbTe3 Y2Te3 Tb2Te3 Cu

Computed at

2023-01-20 09:25:14.942632

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: agm005152385).

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 agm005152385
data_agm005152385
_cell_length_a     4.23576
_cell_length_b     9.68184
_cell_length_c     12.91904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.63549
_cell_volume       516.97872
_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 0.81073 0.62146 0.50920 1.00000
  Tb2 Tb 0.18927 0.37854 0.00920 1.00000
  Y1 Y 0.87648 0.75297 0.80379 1.00000
  Y2 Y 0.10862 0.21725 0.68329 1.00000
  Y3 Y 0.12352 0.24703 0.30379 1.00000
  Y4 Y 0.89138 0.78275 0.18329 1.00000
  Cu1 Cu 0.57017 0.14034 0.95996 1.00000
  Cu2 Cu 0.42983 0.85966 0.45996 1.00000
  Te1 Te 0.35522 0.71044 0.99866 1.00000
  Te2 Te 0.68412 0.36825 0.83839 1.00000
  Te3 Te 0.49899 0.99797 0.78714 1.00000
  Te4 Te 0.28669 0.57339 0.67614 1.00000
  Te5 Te 0.96076 0.92153 0.56740 1.00000
  Te6 Te 0.64478 0.28956 0.49866 1.00000
  Te7 Te 0.31588 0.63175 0.33839 1.00000
  Te8 Te 0.50101 0.00203 0.28714 1.00000
  Te9 Te 0.71331 0.42661 0.17614 1.00000
  Te10 Te 0.03924 0.07847 0.06740 1.00000
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