Navigation

HEAS Data Platform · Materials Science Database

CeDy(ScAs2)2

Alexandria ALEX

Alex-ID: agm004837802 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
CeDy(ScAs2)2
Alex-ID
agm004837802
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
184.22
ų
Cell a
4.0331
Å
Cell b
6.9394
Å
Cell c
6.9833
Å
α angle
70.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy(ScAs2)2
Ce
1.00 · 12.5%
Dy
1.00 · 12.5%
Sc
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-1.4159
eV/atom
Corrected total energy
-53.1257
eV
Raw total energy
-53.1257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
6.0278
Total magnetisation
0.4876
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CeDy2As3 CeAs ScAs

Computed at

2023-01-28 23:06:54.865020

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: agm004837802).

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 agm004837802
data_agm004837802
_cell_length_a     4.03308
_cell_length_b     6.93942
_cell_length_c     6.98331
_cell_angle_alpha  70.48489
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       184.21604
_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
  Ce1 Ce 0.50000 0.50000 1.00000 1.00000
  Dy1 Dy 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 1.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.76790 0.74209 1.00000
  As2 As 1.00000 0.23210 0.25790 1.00000
  As3 As 0.50000 0.76560 0.24587 1.00000
  As4 As 0.50000 0.23440 0.75413 1.00000
Get direct link