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HEAS Data Platform · Materials Science Database

DyScCI

Alexandria ALEX

Alex-ID: agm005200548 · Space group: R3m (#160)

Basic Information

Formula
DyScCI
Alex-ID
agm005200548
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
83.38
ų
Cell a
3.6654
Å
Cell b
3.6653
Å
Cell c
7.4722
Å
α angle
90.00
°
β angle
104.20
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyScCI
Dy
1.00 · 25.0%
Sc
1.00 · 25.0%
C
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-0.7261
eV/atom
Corrected total energy
-24.6138
eV
Raw total energy
-24.6138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.2476
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABCD_431_spg160

Decomposition

Sc2C Dy2CI3 Dy2CI

Computed at

2022-07-10 10:36:13.660128

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: agm005200548).

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 agm005200548
data_agm005200548
_cell_length_a     3.66535
_cell_length_b     3.66527
_cell_length_c     7.47225
_cell_angle_alpha  89.99921
_cell_angle_beta   104.19831
_cell_angle_gamma  119.99871
_cell_volume       83.37836
_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 0.52290 0.15941 0.69754 1.00000
  Sc1 Sc 0.07859 0.93723 0.03109 1.00000
  C1 C 0.31588 0.55588 0.88710 1.00000
  I1 I 0.96054 0.37828 0.35393 1.00000
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