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Y6As2PSe3

Alexandria ALEX

Alex-ID: agm004599697 · Space group: C2/m (#12)

Basic Information

Formula
Y6As2PSe3
Alex-ID
agm004599697
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.28
ų
Cell a
4.0802
Å
Cell b
8.2134
Å
Cell c
9.1798
Å
α angle
103.46
°
β angle
102.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6As2PSe3
Y
6.00 · 50.0%
As
2.00 · 16.7%
P
1.00 · 8.3%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.7483
eV/atom
Corrected total energy
-84.9385
eV
Raw total energy
-84.9385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Y2AsSe Y2PSe

Computed at

2022-06-28 19:56:34.267859

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: agm004599697).

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 agm004599697
data_agm004599697
_cell_length_a     4.08023
_cell_length_b     8.21339
_cell_length_c     9.17980
_cell_angle_alpha  103.45584
_cell_angle_beta   102.84061
_cell_angle_gamma  90.00000
_cell_volume       291.27734
_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 0.34036 0.91375 0.68071 1.00000
  Y2 Y 0.66850 0.57596 0.33699 1.00000
  Y3 Y 0.65964 0.08625 0.31929 1.00000
  Y4 Y 0.00198 0.23354 0.00395 1.00000
  Y5 Y 0.99802 0.76646 0.99605 1.00000
  Y6 Y 0.33150 0.42404 0.66301 1.00000
  As1 As 0.83325 0.66711 0.66651 1.00000
  As2 As 0.16675 0.33289 0.33349 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83213 0.16661 0.66427 1.00000
  Se3 Se 0.16787 0.83339 0.33573 1.00000
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