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DyZn2CuH8

Alexandria ALEX

Alex-ID: agm007273383 · Space group: P-1 (#2)

Basic Information

Formula
DyZn2CuH8
Alex-ID
agm007273383
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
134.73
ų
Cell a
4.8485
Å
Cell b
5.1215
Å
Cell c
6.0357
Å
α angle
71.86
°
β angle
82.20
°
γ angle
71.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZn2CuH8
Dy
1.00 · 8.3%
Zn
2.00 · 16.7%
Cu
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1819
eV/atom
Formation energy
-0.0821
eV/atom
Corrected total energy
-38.2229
eV
Raw total energy
-38.2229
eV

Electronic Structure

Indirect band gap
0.5191
eV
Direct band gap
0.5239
eV
DOS at Fermi level
-0.0054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_495_spg2

Decomposition

Zn8Cu5 ZnH2 DyH3 CuH4

Computed at

2024-10-15 10:56:04.838206

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: agm007273383).

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 agm007273383
data_agm007273383
_cell_length_a     4.84847
_cell_length_b     5.12153
_cell_length_c     6.03572
_cell_angle_alpha  71.86281
_cell_angle_beta   82.19678
_cell_angle_gamma  71.20013
_cell_volume       134.72627
_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 0.50000 0.50000 1.00000
  Zn1 Zn 0.37328 0.91908 0.30231 1.00000
  Zn2 Zn 0.62672 0.08092 0.69769 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.76607 0.27069 0.83586 1.00000
  H2 H 0.18300 0.25617 0.23705 1.00000
  H3 H 0.27721 0.14871 0.77799 1.00000
  H4 H 0.23393 0.72931 0.16414 1.00000
  H5 H 0.81700 0.74383 0.76295 1.00000
  H6 H 0.72279 0.85129 0.22201 1.00000
  H7 H 0.32006 0.71160 0.56468 1.00000
  H8 H 0.67994 0.28840 0.43532 1.00000
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