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DySc2(AgSe2)3

Alexandria ALEX

Alex-ID: agm004635883 · Space group: C2/m (#12)

Basic Information

Formula
DySc2(AgSe2)3
Alex-ID
agm004635883
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.32
ų
Cell a
6.9808
Å
Cell b
6.9808
Å
Cell c
6.9419
Å
α angle
99.51
°
β angle
99.51
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DySc2(AgSe2)3
Dy
1.00 · 8.3%
Sc
2.00 · 16.7%
Ag
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-1.0777
eV/atom
Corrected total energy
-59.6961
eV
Raw total energy
-59.6961
eV

Electronic Structure

Indirect band gap
1.1683
eV
Direct band gap
1.3337
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sc2Se3 Ag2Se DyAgSe2

Computed at

2022-06-29 01:09:59.353406

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: agm004635883).

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 agm004635883
data_agm004635883
_cell_length_a     6.98084
_cell_length_b     6.98084
_cell_length_c     6.94195
_cell_angle_alpha  99.51086
_cell_angle_beta   99.51086
_cell_angle_gamma  120.05797
_cell_volume       276.32160
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33179 0.66821 0.00000 1.00000
  Sc2 Sc 0.66821 0.33179 0.00000 1.00000
  Ag1 Ag 0.15993 0.84007 0.50000 1.00000
  Ag2 Ag 0.84007 0.15993 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.92256 0.57588 0.76478 1.00000
  Se2 Se 0.73047 0.73047 0.23539 1.00000
  Se3 Se 0.07744 0.42412 0.23522 1.00000
  Se4 Se 0.57588 0.92256 0.76478 1.00000
  Se5 Se 0.26953 0.26953 0.76461 1.00000
  Se6 Se 0.42412 0.07744 0.23522 1.00000
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