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Y6Te2C3Se

Alexandria ALEX

Alex-ID: agm043418992 · Space group: C2/m (#12)

Basic Information

Formula
Y6Te2C3Se
Alex-ID
agm043418992
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.65
ų
Cell a
9.0266
Å
Cell b
9.0266
Å
Cell c
8.1747
Å
α angle
71.98
°
β angle
71.98
°
γ angle
24.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Te2C3Se
Y
6.00 · 50.0%
Te
2.00 · 16.7%
C
3.00 · 25.0%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.9599
eV/atom
Corrected total energy
-87.7428
eV
Raw total energy
-87.7428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1709
eV
DOS at Fermi level
0.7186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Y2TeC Y2CSe

Computed at

2024-08-25 00:05:59.327733

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: agm043418992).

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 agm043418992
data_agm043418992
_cell_length_a     9.02662
_cell_length_b     9.02662
_cell_length_c     8.17471
_cell_angle_alpha  71.98455
_cell_angle_beta   71.98455
_cell_angle_gamma  24.46350
_cell_volume       261.65447
_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 0.67691 0.67691 0.45238 1.00000
  Y2 Y 0.34918 0.34918 0.11789 1.00000
  Y3 Y 0.32309 0.32309 0.54762 1.00000
  Y4 Y 0.01228 0.01228 0.77524 1.00000
  Y5 Y 0.98772 0.98772 0.22476 1.00000
  Y6 Y 0.65082 0.65082 0.88211 1.00000
  Te1 Te 0.16764 0.16764 0.16557 1.00000
  Te2 Te 0.83236 0.83236 0.83443 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.16463 0.16463 0.66453 1.00000
  C3 C 0.83537 0.83537 0.33547 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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