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Y5PbSe4

Alexandria ALEX

Alex-ID: agm059804205 · Space group: Immm (#71)

Basic Information

Formula
Y5PbSe4
Alex-ID
agm059804205
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
256.35
ų
Cell a
11.0151
Å
Cell b
11.0151
Å
Cell c
11.0151
Å
α angle
158.16
°
β angle
148.91
°
γ angle
38.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5PbSe4
Y
5.00 · 50.0%
Pb
1.00 · 10.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-1.5165
eV/atom
Corrected total energy
-65.1507
eV
Raw total energy
-65.1507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_489_spg12

Decomposition

Y5Se6 Y5Pb3Se YSe

Computed at

2025-02-28 19:48:59

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: agm059804205).

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 agm059804205
data_agm059804205
_cell_length_a     11.01505
_cell_length_b     11.01505
_cell_length_c     11.01505
_cell_angle_alpha  158.16044
_cell_angle_beta   148.91201
_cell_angle_gamma  38.31588
_cell_volume       256.35033
_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 0.60669 0.60669 0.00000 1.00000
  Y2 Y 0.80161 0.80161 0.00000 1.00000
  Y3 Y 0.19839 0.19839 0.00000 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Y5 Y 0.39331 0.39331 0.00000 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.89880 0.39880 0.50000 1.00000
  Se2 Se 0.29611 0.79611 0.50000 1.00000
  Se3 Se 0.70389 0.20389 0.50000 1.00000
  Se4 Se 0.10120 0.60120 0.50000 1.00000
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