Navigation

HEAS Data Platform · Materials Science Database

Dy3(ScSe2)4

Alexandria ALEX

Alex-ID: agm003384271 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(ScSe2)4
Alex-ID
agm003384271
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.78
ų
Cell a
7.8937
Å
Cell b
7.9254
Å
Cell c
7.9254
Å
α angle
90.00
°
β angle
119.89
°
γ angle
119.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(ScSe2)4
Dy
3.00 · 20.0%
Sc
4.00 · 26.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-1.7248
eV/atom
Corrected total energy
-92.9335
eV
Raw total energy
-92.9335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2910
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Sc5Se6 Dy5Se6 ScSe

Computed at

2022-03-13 11:16:07.542297

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: agm003384271).

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 agm003384271
data_agm003384271
_cell_length_a     7.89368
_cell_length_b     7.92538
_cell_length_c     7.92538
_cell_angle_alpha  90.00360
_cell_angle_beta   119.88717
_cell_angle_gamma  119.88717
_cell_volume       351.77529
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Sc4 Sc 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.49792 0.24414 0.24414 1.00000
  Se2 Se 0.00000 0.75130 0.24870 1.00000
  Se3 Se 0.99031 0.24400 0.24400 1.00000
  Se4 Se 0.50000 0.75495 0.24505 1.00000
  Se5 Se 0.50000 0.24505 0.75495 1.00000
  Se6 Se 0.00969 0.75600 0.75600 1.00000
  Se7 Se 0.00000 0.24870 0.75130 1.00000
  Se8 Se 0.50208 0.75586 0.75586 1.00000
Get direct link