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DyScHC

Alexandria ALEX

Alex-ID: agm005191390 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
DyScHC
Alex-ID
agm005191390
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
121.10
ų
Cell a
3.4562
Å
Cell b
3.4562
Å
Cell c
11.8751
Å
α angle
81.63
°
β angle
81.63
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyScHC
Dy
2.00 · 25.0%
Sc
2.00 · 25.0%
H
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-0.4656
eV/atom
Corrected total energy
-50.5227
eV
Raw total energy
-50.5227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
4.0431
Total magnetisation
0.5985
μB

Additional Information

Prototype ID

ABCD_20_spg166

Decomposition

Dy2C DyH2 Sc3HC2

Computed at

2022-07-10 12:38:26.197247

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: agm005191390).

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 agm005191390
data_agm005191390
_cell_length_a     3.45620
_cell_length_b     3.45620
_cell_length_c     11.87505
_cell_angle_alpha  81.63240
_cell_angle_beta   81.63240
_cell_angle_gamma  60.00000
_cell_volume       121.09993
_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 0.20555 0.20555 0.38336 1.00000
  Dy2 Dy 0.79445 0.79445 0.61664 1.00000
  Sc1 Sc 0.63238 0.63238 0.10286 1.00000
  Sc2 Sc 0.36762 0.36762 0.89714 1.00000
  H1 H 0.72955 0.72955 0.81135 1.00000
  H2 H 0.27045 0.27045 0.18865 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.50000 1.00000
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