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Y3TeSe2

Alexandria ALEX

Alex-ID: agm005642818 · Space group: Imma (#74)

Basic Information

Formula
Y3TeSe2
Alex-ID
agm005642818
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
362.55
ų
Cell a
8.9125
Å
Cell b
7.9807
Å
Cell c
7.9807
Å
α angle
55.38
°
β angle
56.06
°
γ angle
56.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3TeSe2
Y
6.00 · 50.0%
Te
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3582
eV/atom
Formation energy
-1.2972
eV/atom
Corrected total energy
-74.5903
eV
Raw total energy
-74.5903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
11.5459
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB2C3_1563_spg74

Decomposition

Y2TeSe YSe

Computed at

2023-08-24 21:00:31.003498

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: agm005642818).

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 agm005642818
data_agm005642818
_cell_length_a     8.91255
_cell_length_b     7.98071
_cell_length_c     7.98071
_cell_angle_alpha  55.37697
_cell_angle_beta   56.05614
_cell_angle_gamma  56.05614
_cell_volume       362.54579
_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 1.00000 0.72599 0.27401 1.00000
  Y2 Y 0.00000 0.27401 0.72599 1.00000
  Y3 Y 0.50000 0.77401 0.22599 1.00000
  Y4 Y 0.50000 0.00000 0.50000 1.00000
  Y5 Y 0.50000 0.50000 0.00000 1.00000
  Y6 Y 0.50000 0.22599 0.77401 1.00000
  Te1 Te 0.20093 0.25000 0.25000 1.00000
  Te2 Te 0.79907 0.75000 0.75000 1.00000
  Se1 Se 0.26407 0.95490 0.95490 1.00000
  Se2 Se 0.32613 0.45490 0.45490 1.00000
  Se3 Se 0.67387 0.54510 0.54510 1.00000
  Se4 Se 0.73593 0.04510 0.04510 1.00000
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