Navigation

HEAS Data Platform · Materials Science Database

DyCuH4

Alexandria ALEX

Alex-ID: agm007359271 · Space group: Pmmn (#59)

Basic Information

Formula
DyCuH4
Alex-ID
agm007359271
Elements
3
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
119.67
ų
Cell a
3.6995
Å
Cell b
4.8433
Å
Cell c
6.6787
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCuH4
Dy
2.00 · 16.7%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-0.3848
eV/atom
Corrected total energy
-48.0624
eV
Raw total energy
-48.0624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2296
eV
DOS at Fermi level
0.6366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2266_spg31

Decomposition

CuH4 DyH3 Cu

Computed at

2024-02-08 09:46:36

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: agm007359271).

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 agm007359271
data_agm007359271
_cell_length_a     3.69955
_cell_length_b     4.84327
_cell_length_c     6.67867
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.66787
_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 0.00000 0.41376 0.50000 1.00000
  Dy2 Dy 0.50000 0.58624 0.00000 1.00000
  Cu1 Cu 0.50000 0.88260 0.50000 1.00000
  Cu2 Cu 0.00000 0.11740 0.00000 1.00000
  H1 H 0.50000 0.21130 0.50000 1.00000
  H2 H 0.00000 0.78870 0.00000 1.00000
  H3 H 0.00000 0.90423 0.50000 1.00000
  H4 H 0.50000 0.09577 0.00000 1.00000
  H5 H 0.00000 0.38271 0.83616 1.00000
  H6 H 0.50000 0.61729 0.33616 1.00000
  H7 H 0.00000 0.38271 0.16384 1.00000
  H8 H 0.50000 0.61729 0.66384 1.00000
Get direct link