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DyZn(CuH4)2

Alexandria ALEX

Alex-ID: agm007273440 · Space group: P-1 (#2)

Basic Information

Formula
DyZn(CuH4)2
Alex-ID
agm007273440
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
106.87
ų
Cell a
4.2008
Å
Cell b
4.7767
Å
Cell c
6.3275
Å
α angle
88.94
°
β angle
102.09
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZn(CuH4)2
Dy
1.00 · 8.3%
Zn
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2152
eV/atom
Formation energy
-0.0449
eV/atom
Corrected total energy
-40.6587
eV
Raw total energy
-40.6587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_85_spg8

Decomposition

Zn8Cu5 DyH3 Cu CuH4

Computed at

2024-10-22 02:25:42.551231

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: agm007273440).

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 agm007273440
data_agm007273440
_cell_length_a     4.20083
_cell_length_b     4.77675
_cell_length_c     6.32750
_cell_angle_alpha  88.93864
_cell_angle_beta   102.08802
_cell_angle_gamma  120.07737
_cell_volume       106.87485
_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 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.76103 0.43199 0.81938 1.00000
  Cu2 Cu 0.23897 0.56801 0.18062 1.00000
  H1 H 0.68975 0.75695 0.17509 1.00000
  H2 H 0.79088 0.29138 0.06915 1.00000
  H3 H 0.31360 0.23606 0.24096 1.00000
  H4 H 0.31025 0.24305 0.82491 1.00000
  H5 H 0.20912 0.70862 0.93085 1.00000
  H6 H 0.68640 0.76394 0.75904 1.00000
  H7 H 0.70240 0.29273 0.57291 1.00000
  H8 H 0.29760 0.70727 0.42709 1.00000
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