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Y6SbTe2As3

Alexandria ALEX

Alex-ID: agm035487531 · Space group: C2/m (#12)

Basic Information

Formula
Y6SbTe2As3
Alex-ID
agm035487531
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.52
ų
Cell a
9.5344
Å
Cell b
9.5344
Å
Cell c
8.5599
Å
α angle
76.07
°
β angle
103.93
°
γ angle
154.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6SbTe2As3
Y
6.00 · 50.0%
Sb
1.00 · 8.3%
Te
2.00 · 16.7%
As
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-1.4715
eV/atom
Corrected total energy
-80.7907
eV
Raw total energy
-80.7907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0408
eV
DOS at Fermi level
3.3233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Y6Sb5Te Y4TeAs3 Y2TeAs

Computed at

2025-01-22 05:48:06

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: agm035487531).

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 agm035487531
data_agm035487531
_cell_length_a     9.53436
_cell_length_b     9.53436
_cell_length_c     8.55994
_cell_angle_alpha  76.06688
_cell_angle_beta   103.93312
_cell_angle_gamma  154.42421
_cell_volume       325.52266
_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 0.32960 0.67040 0.43363 1.00000
  Y2 Y 0.65946 0.34054 0.10095 1.00000
  Y3 Y 0.67040 0.32960 0.56637 1.00000
  Y4 Y 0.99397 0.00603 0.75834 1.00000
  Y5 Y 0.00603 0.99397 0.24166 1.00000
  Y6 Y 0.34054 0.65946 0.89905 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.83235 0.16765 0.16401 1.00000
  Te2 Te 0.16765 0.83235 0.83599 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.83220 0.16780 0.66635 1.00000
  As3 As 0.16780 0.83220 0.33365 1.00000
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