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Y6SnAs2Se3

Alexandria ALEX

Alex-ID: agm004599488 · Space group: C2/m (#12)

Basic Information

Formula
Y6SnAs2Se3
Alex-ID
agm004599488
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.59
ų
Cell a
4.1585
Å
Cell b
8.3435
Å
Cell c
9.3098
Å
α angle
102.82
°
β angle
102.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6SnAs2Se3
Y
6.00 · 50.0%
Sn
1.00 · 8.3%
As
2.00 · 16.7%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-1.5594
eV/atom
Corrected total energy
-81.2646
eV
Raw total energy
-81.2646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
4.3020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Y5Sn3Se Y5Se6 Y3As2Se Y5AsSe5

Computed at

2022-06-26 07:08:43.970626

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: agm004599488).

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 agm004599488
data_agm004599488
_cell_length_a     4.15851
_cell_length_b     8.34353
_cell_length_c     9.30981
_cell_angle_alpha  102.82251
_cell_angle_beta   102.90528
_cell_angle_gamma  90.00000
_cell_volume       306.59017
_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 0.33099 0.90605 0.66198 1.00000
  Y2 Y 0.67056 0.57671 0.34112 1.00000
  Y3 Y 0.66901 0.09395 0.33802 1.00000
  Y4 Y 0.00313 0.25719 0.00626 1.00000
  Y5 Y 0.99687 0.74281 0.99374 1.00000
  Y6 Y 0.32944 0.42329 0.65888 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  As1 As 0.83245 0.66469 0.66490 1.00000
  As2 As 0.16755 0.33531 0.33510 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83379 0.16823 0.66758 1.00000
  Se3 Se 0.16621 0.83177 0.33242 1.00000
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