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DyInSe3

Alexandria ALEX

Alex-ID: agm005804138 · Space group: P2_1/m (#11)

Basic Information

Formula
DyInSe3
Alex-ID
agm005804138
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
315.23
ų
Cell a
4.1636
Å
Cell b
7.2864
Å
Cell c
10.4960
Å
α angle
98.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyInSe3
Dy
2.00 · 20.0%
In
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-1.1434
eV/atom
Corrected total energy
-47.1246
eV
Raw total energy
-47.1246
eV

Electronic Structure

Indirect band gap
1.2959
eV
Direct band gap
1.3522
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_264_spg11

Decomposition

Dy2Se3 In2Se3

Computed at

2023-07-05 18:10:18.898444

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: agm005804138).

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 agm005804138
data_agm005804138
_cell_length_a     4.16358
_cell_length_b     7.28645
_cell_length_c     10.49595
_cell_angle_alpha  98.12402
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.22714
_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 0.25000 0.28943 0.56562 1.00000
  Dy2 Dy 0.75000 0.71057 0.43438 1.00000
  In1 In 0.25000 0.09127 0.14013 1.00000
  In2 In 0.75000 0.90873 0.85987 1.00000
  Se1 Se 0.75000 0.03024 0.63893 1.00000
  Se2 Se 0.75000 0.53495 0.65646 1.00000
  Se3 Se 0.25000 0.96976 0.36107 1.00000
  Se4 Se 0.25000 0.46505 0.34354 1.00000
  Se5 Se 0.25000 0.76509 0.96556 1.00000
  Se6 Se 0.75000 0.23491 0.03444 1.00000
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