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Y3Te2Se

Alexandria ALEX

Alex-ID: agm005755983 · Space group: C2/m (#12)

Basic Information

Formula
Y3Te2Se
Alex-ID
agm005755983
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.24
ų
Cell a
7.3895
Å
Cell b
7.4406
Å
Cell c
7.3923
Å
α angle
80.49
°
β angle
60.01
°
γ angle
70.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Te2Se
Y
6.00 · 50.0%
Te
4.00 · 33.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-1.4702
eV/atom
Corrected total energy
-75.9684
eV
Raw total energy
-75.9684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
5.4237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

YTe Y2TeSe

Computed at

2023-08-24 21:42:21.563972

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: agm005755983).

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 agm005755983
data_agm005755983
_cell_length_a     7.38946
_cell_length_b     7.44058
_cell_length_c     7.39231
_cell_angle_alpha  80.48889
_cell_angle_beta   60.01273
_cell_angle_gamma  70.69449
_cell_volume       332.23969
_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 0.56979 0.22512 0.35361 1.00000
  Y2 Y 0.71550 0.78494 1.00000 1.00000
  Y3 Y 0.43021 0.77488 0.64639 1.00000
  Y4 Y 0.07660 0.77488 0.35361 1.00000
  Y5 Y 0.92340 0.22512 0.64639 1.00000
  Y6 Y 0.28450 0.21506 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.84192 0.50000 0.31616 1.00000
  Te4 Te 0.15808 0.50000 0.68384 1.00000
  Se1 Se 0.33071 0.00000 0.33859 1.00000
  Se2 Se 0.66929 1.00000 0.66141 1.00000
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