Navigation

HEAS Data Platform · Materials Science Database

Dy(Cu2H3)2

Alexandria ALEX

Alex-ID: agm007337553 · Space group: Cm (#8)

Basic Information

Formula
Dy(Cu2H3)2
Alex-ID
agm007337553
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
102.31
ų
Cell a
4.5994
Å
Cell b
6.1785
Å
Cell c
4.6795
Å
α angle
76.69
°
β angle
119.44
°
γ angle
117.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Cu2H3)2
Dy
1.00 · 9.1%
Cu
4.00 · 36.4%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1451
eV/atom
Formation energy
-0.1220
eV/atom
Corrected total energy
-42.0240
eV
Raw total energy
-42.0240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_219_spg8

Decomposition

CuH4 DyH3 Cu

Computed at

2024-05-29 07:45:13.904897

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: agm007337553).

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 agm007337553
data_agm007337553
_cell_length_a     4.59936
_cell_length_b     6.17845
_cell_length_c     4.67947
_cell_angle_alpha  76.69451
_cell_angle_beta   119.44367
_cell_angle_gamma  117.93447
_cell_volume       102.30821
_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 0.91533 0.07466 0.13655 1.00000
  Cu1 Cu 0.43467 0.36309 0.79265 1.00000
  Cu2 Cu 0.35366 0.73725 0.46553 1.00000
  Cu3 Cu 0.02476 0.73850 0.80618 1.00000
  Cu4 Cu 0.77826 0.36281 0.48072 1.00000
  H1 H 0.47976 0.16883 0.63157 1.00000
  H2 H 0.98507 0.16886 0.64190 1.00000
  H3 H 0.41011 0.77531 0.13604 1.00000
  H4 H 0.50304 0.20525 0.13661 1.00000
  H5 H 0.66077 0.70270 0.84218 1.00000
  H6 H 0.95462 0.70264 0.43007 1.00000
Get direct link