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DyH6C

Alexandria ALEX

Alex-ID: agm071149032 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
DyH6C
Alex-ID
agm071149032
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
304.49
ų
Cell a
6.7275
Å
Cell b
6.7275
Å
Cell c
6.7275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyH6C
Dy
4.00 · 12.5%
H
24.00 · 75.0%
C
4.00 · 12.5%

Energy & Stability

Energy above hull
0.8208
eV/atom
Formation energy
0.2886
eV/atom
Corrected total energy
-123.8279
eV
Raw total energy
-123.8279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
9.9096
Total magnetisation
2.6616
μB

Additional Information

Prototype ID

ABC6_1362_spg212

Decomposition

DyH3 H4C C

Computed at

2024-10-21 22:14:05.642194

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: agm071149032).

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 agm071149032
data_agm071149032
_cell_length_a     6.72754
_cell_length_b     6.72754
_cell_length_c     6.72754
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.48762
_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 0.62500 0.62500 0.62500 1.00000
  Dy2 Dy 0.87500 0.37500 0.12500 1.00000
  Dy3 Dy 0.37500 0.12500 0.87500 1.00000
  Dy4 Dy 0.12500 0.87500 0.37500 1.00000
  H1 H 0.32938 0.54263 0.34034 1.00000
  H2 H 0.17062 0.45737 0.84034 1.00000
  H3 H 0.67062 0.04263 0.15966 1.00000
  H4 H 0.82938 0.95737 0.65966 1.00000
  H5 H 0.34034 0.32938 0.54263 1.00000
  H6 H 0.84034 0.17062 0.45737 1.00000
  H7 H 0.15966 0.67062 0.04263 1.00000
  H8 H 0.65966 0.82938 0.95737 1.00000
  H9 H 0.54263 0.34034 0.32938 1.00000
  H10 H 0.45737 0.84034 0.17062 1.00000
  H11 H 0.04263 0.15966 0.67062 1.00000
  H12 H 0.95737 0.65966 0.82938 1.00000
  H13 H 0.79263 0.07938 0.40966 1.00000
  H14 H 0.70737 0.92062 0.90966 1.00000
  H15 H 0.29263 0.42062 0.59034 1.00000
  H16 H 0.20737 0.57938 0.09034 1.00000
  H17 H 0.57938 0.09034 0.20737 1.00000
  H18 H 0.42062 0.59034 0.29263 1.00000
  H19 H 0.92062 0.90966 0.70737 1.00000
  H20 H 0.07938 0.40966 0.79263 1.00000
  H21 H 0.59034 0.29263 0.42062 1.00000
  H22 H 0.09034 0.20737 0.57938 1.00000
  H23 H 0.40966 0.79263 0.07938 1.00000
  H24 H 0.90966 0.70737 0.92062 1.00000
  C1 C 0.12500 0.12500 0.12500 1.00000
  C2 C 0.37500 0.87500 0.62500 1.00000
  C3 C 0.87500 0.62500 0.37500 1.00000
  C4 C 0.62500 0.37500 0.87500 1.00000
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