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Y4AsPbSe2

Alexandria ALEX

Alex-ID: agm004815596 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Y4AsPbSe2
Alex-ID
agm004815596
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
209.99
ų
Cell a
4.1993
Å
Cell b
7.2594
Å
Cell c
7.3058
Å
α angle
70.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4AsPbSe2
Y
4.00 · 50.0%
As
1.00 · 12.5%
Pb
1.00 · 12.5%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-1.4136
eV/atom
Corrected total energy
-52.5002
eV
Raw total energy
-52.5002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

YPb2 Y5Se6 Y5Pb3Se Y2AsSe

Computed at

2022-07-13 08:53:34.224943

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: agm004815596).

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 agm004815596
data_agm004815596
_cell_length_a     4.19928
_cell_length_b     7.25939
_cell_length_c     7.30580
_cell_angle_alpha  70.54259
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99968
_cell_volume       209.99257
_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 0.00000 0.75246 0.73983 1.00000
  Y2 Y 1.00000 0.24755 0.26017 1.00000
  Y3 Y 0.50000 0.74357 0.26073 1.00000
  Y4 Y 0.50000 0.25643 0.73927 1.00000
  As1 As 0.00000 0.49999 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 1.00000 1.00000
  Se1 Se 0.00000 0.00000 1.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
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