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Dy2CuH5

Alexandria ALEX

Alex-ID: agm002280352 · Space group: I4mm (#107)

Basic Information

Formula
Dy2CuH5
Alex-ID
agm002280352
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
82.98
ų
Cell a
4.9518
Å
Cell b
4.8730
Å
Cell c
4.9518
Å
α angle
120.58
°
β angle
90.02
°
γ angle
120.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2CuH5
H
5.00 · 62.5%
Cu
1.00 · 12.5%
Dy
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2420
eV/atom
Formation energy
-0.4092
eV/atom
Corrected total energy
-32.8398
eV
Raw total energy
-32.8398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1167
eV
DOS at Fermi level
1.9293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_25_spg107

Decomposition

DyH3 Cu DyH2

Computed at

2018-12-31 12:42:27

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: agm002280352).

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 agm002280352
data_agm002280352
_cell_length_a     4.95178
_cell_length_b     4.87296
_cell_length_c     4.95178
_cell_angle_alpha  120.57636
_cell_angle_beta   90.02124
_cell_angle_gamma  120.57635
_cell_volume       82.97876
_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
  H1 H 0.74416 0.99271 0.24861 1.00000
  H2 H 0.24905 0.99335 0.24906 1.00000
  H3 H 0.74378 0.99225 0.74378 1.00000
  H4 H 0.24861 0.99271 0.74416 1.00000
  H5 H 0.24662 0.49284 0.24662 1.00000
  Cu1 Cu 0.98486 0.96981 0.98486 1.00000
  Dy1 Dy 0.75299 0.50617 0.25293 1.00000
  Dy2 Dy 0.25293 0.50617 0.75299 1.00000
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