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Y5BiTe5

Alexandria ALEX

Alex-ID: agm003672847 · Space group: C2/m (#12)

Basic Information

Formula
Y5BiTe5
Alex-ID
agm003672847
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.14
ų
Cell a
6.2166
Å
Cell b
7.5514
Å
Cell c
8.7193
Å
α angle
106.64
°
β angle
90.00
°
γ angle
114.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5BiTe5
Y
5.00 · 45.5%
Bi
1.00 · 9.1%
Te
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-1.3228
eV/atom
Corrected total energy
-66.4550
eV
Raw total energy
-66.4549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
4.0985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

Y3Te4 Y6Bi5Te Y5Te6

Computed at

2022-04-09 18:42:15.615278

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: agm003672847).

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 agm003672847
data_agm003672847
_cell_length_a     6.21664
_cell_length_b     7.55144
_cell_length_c     8.71926
_cell_angle_alpha  106.64399
_cell_angle_beta   90.00000
_cell_angle_gamma  114.30662
_cell_volume       354.13599
_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
  Y1 Y 0.83354 0.66708 0.17140 1.00000
  Y2 Y 0.83464 0.66928 0.66348 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.16536 0.33072 0.33652 1.00000
  Y5 Y 0.16646 0.33292 0.82860 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.66211 0.32421 0.33734 1.00000
  Te2 Te 0.66611 0.33222 0.82966 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33389 0.66778 0.17034 1.00000
  Te5 Te 0.33789 0.67579 0.66266 1.00000
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