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Dy2Y(AgSe2)3

Alexandria ALEX

Alex-ID: agm040239590 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Y(AgSe2)3
Alex-ID
agm040239590
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.83
ų
Cell a
8.3831
Å
Cell b
8.3831
Å
Cell c
9.9165
Å
α angle
74.39
°
β angle
105.61
°
γ angle
150.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y(AgSe2)3
Dy
2.00 · 16.7%
Y
1.00 · 8.3%
Ag
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-1.1816
eV/atom
Corrected total energy
-59.3470
eV
Raw total energy
-59.3470
eV

Electronic Structure

Indirect band gap
1.7170
eV
Direct band gap
1.8676
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

YAgSe2 DyAgSe2

Computed at

2024-10-28 16:48:52

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: agm040239590).

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 agm040239590
data_agm040239590
_cell_length_a     8.38308
_cell_length_b     8.38308
_cell_length_c     9.91655
_cell_angle_alpha  74.38666
_cell_angle_beta   105.61334
_cell_angle_gamma  150.97162
_cell_volume       324.83157
_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 0.83834 0.16166 0.16247 1.00000
  Dy2 Dy 0.16166 0.83834 0.83753 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.82234 0.17766 0.54414 1.00000
  Ag3 Ag 0.17766 0.82234 0.45586 1.00000
  Se1 Se 0.31557 0.68443 0.35403 1.00000
  Se2 Se 0.65822 0.34178 0.02930 1.00000
  Se3 Se 0.68443 0.31557 0.64597 1.00000
  Se4 Se 0.98545 0.01455 0.69491 1.00000
  Se5 Se 0.01455 0.98545 0.30509 1.00000
  Se6 Se 0.34178 0.65822 0.97070 1.00000
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