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DyInPb2Se5

Alexandria ALEX

Alex-ID: agm005157370 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
DyInPb2Se5
Alex-ID
agm005157370
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
524.93
ų
Cell a
4.1574
Å
Cell b
9.6429
Å
Cell c
13.4094
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyInPb2Se5
Dy
2.00 · 11.1%
In
2.00 · 11.1%
Pb
4.00 · 22.2%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.8969
eV/atom
Corrected total energy
-80.6301
eV
Raw total energy
-80.6301
eV

Electronic Structure

Indirect band gap
1.5001
eV
Direct band gap
1.5290
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

In2Se3 Dy2Se3 PbSe

Computed at

2023-01-19 13:54:26.138030

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: agm005157370).

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 agm005157370
data_agm005157370
_cell_length_a     4.15739
_cell_length_b     9.64286
_cell_length_c     13.40939
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.44888
_cell_volume       524.93186
_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
  Dy1 Dy 0.79836 0.59672 0.52147 1.00000
  Dy2 Dy 0.20164 0.40328 0.02147 1.00000
  In1 In 0.54911 0.09823 0.93409 1.00000
  In2 In 0.45089 0.90177 0.43409 1.00000
  Pb1 Pb 0.87240 0.74481 0.82006 1.00000
  Pb2 Pb 0.13876 0.27753 0.66750 1.00000
  Pb3 Pb 0.12760 0.25519 0.32006 1.00000
  Pb4 Pb 0.86124 0.72247 0.16750 1.00000
  Se1 Se 0.35212 0.70424 0.01362 1.00000
  Se2 Se 0.68517 0.37035 0.87295 1.00000
  Se3 Se 0.47953 0.95906 0.77035 1.00000
  Se4 Se 0.29367 0.58734 0.67006 1.00000
  Se5 Se 0.95565 0.91130 0.55387 1.00000
  Se6 Se 0.64788 0.29576 0.51362 1.00000
  Se7 Se 0.31483 0.62965 0.37295 1.00000
  Se8 Se 0.52047 0.04094 0.27035 1.00000
  Se9 Se 0.70633 0.41266 0.17006 1.00000
  Se10 Se 0.04435 0.08870 0.05387 1.00000
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