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Y5Te5Se2

Alexandria ALEX

Alex-ID: agm005646857 · Space group: C2/m (#12)

Basic Information

Formula
Y5Te5Se2
Alex-ID
agm005646857
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.55
ų
Cell a
4.2075
Å
Cell b
7.3782
Å
Cell c
12.7497
Å
α angle
104.85
°
β angle
90.00
°
γ angle
106.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Te5Se2
Y
5.00 · 41.7%
Te
5.00 · 41.7%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-1.5270
eV/atom
Corrected total energy
-73.3292
eV
Raw total energy
-73.3292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_24_spg12

Decomposition

Y2Te3 Y5Se6

Computed at

2023-06-19 06:46:02.018315

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: agm005646857).

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 agm005646857
data_agm005646857
_cell_length_a     4.20750
_cell_length_b     7.37818
_cell_length_c     12.74970
_cell_angle_alpha  104.85014
_cell_angle_beta   90.00000
_cell_angle_gamma  106.56671
_cell_volume       365.55412
_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 0.10906 0.21812 0.40908 1.00000
  Y2 Y 0.68493 0.36986 0.80600 1.00000
  Y3 Y 0.31507 0.63014 0.19400 1.00000
  Y4 Y 0.89094 0.78188 0.59092 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.66355 0.32710 0.05168 1.00000
  Te3 Te 0.74798 0.49596 0.35319 1.00000
  Te4 Te 0.25202 0.50404 0.64681 1.00000
  Te5 Te 0.33645 0.67290 0.94832 1.00000
  Se1 Se 0.03889 0.07779 0.79039 1.00000
  Se2 Se 0.96111 0.92221 0.20962 1.00000
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