Navigation

HEAS Data Platform · Materials Science Database

CaDy(ScSe2)4

Alexandria ALEX

Alex-ID: agm004918751 · Space group: R3m (#160)

Basic Information

Formula
CaDy(ScSe2)4
Alex-ID
agm004918751
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
383.82
ų
Cell a
8.0975
Å
Cell b
8.0975
Å
Cell c
8.2185
Å
α angle
60.49
°
β angle
60.49
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaDy(ScSe2)4
Ca
1.00 · 7.1%
Dy
1.00 · 7.1%
Sc
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1200
eV/atom
Formation energy
-1.6710
eV/atom
Corrected total energy
-83.2511
eV
Raw total energy
-83.2511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1846
Total magnetisation
-0.0032
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Sc3Se4 Sc2Se3 Dy2Se3 CaSe

Computed at

2022-07-02 10:28:23.410366

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: agm004918751).

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 agm004918751
data_agm004918751
_cell_length_a     8.09754
_cell_length_b     8.09754
_cell_length_c     8.21847
_cell_angle_alpha  60.48557
_cell_angle_beta   60.48557
_cell_angle_gamma  60.00000
_cell_volume       383.82317
_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
  Ca1 Ca 0.37112 0.37112 0.88665 1.00000
  Dy1 Dy 0.00160 0.00160 0.99519 1.00000
  Sc1 Sc 0.62680 0.62680 0.11960 1.00000
  Sc2 Sc 0.00131 0.49516 0.50222 1.00000
  Sc3 Sc 0.49516 0.00131 0.50222 1.00000
  Sc4 Sc 0.00131 0.00131 0.50222 1.00000
  Se1 Se 0.24531 0.78485 0.72453 1.00000
  Se2 Se 0.78485 0.24531 0.72453 1.00000
  Se3 Se 0.24531 0.24531 0.72453 1.00000
  Se4 Se 0.23528 0.23528 0.29415 1.00000
  Se5 Se 0.75072 0.23272 0.26585 1.00000
  Se6 Se 0.23272 0.75072 0.26585 1.00000
  Se7 Se 0.75072 0.75072 0.26585 1.00000
  Se8 Se 0.75780 0.75780 0.72659 1.00000
Get direct link