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GdZnH8

Alexandria ALEX

Alex-ID: agm098364864 · Space group: Pm (#6)

Basic Information

Formula
GdZnH8
Alex-ID
agm098364864
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
95.23
ų
Cell a
6.7755
Å
Cell b
3.5944
Å
Cell c
4.8493
Å
α angle
89.99
°
β angle
105.37
°
γ angle
121.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdZnH8
Gd
1.00 · 10.0%
Zn
1.00 · 10.0%
H
8.00 · 80.0%

Energy & Stability

Energy above hull
0.1226
eV/atom
Formation energy
-0.1669
eV/atom
Corrected total energy
-42.9458
eV
Raw total energy
-42.9458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
1.3200
Total magnetisation
6.8223
μB

Additional Information

Prototype ID

ABC8_406_spg6

Decomposition

ZnH2 GdH3 H2

Computed at

2025-04-29 23:48:31

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: agm098364864).

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 agm098364864
data_agm098364864
_cell_length_a     6.77554
_cell_length_b     3.59441
_cell_length_c     4.84928
_cell_angle_alpha  89.99175
_cell_angle_beta   105.36764
_cell_angle_gamma  121.92179
_cell_volume       95.23119
_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
  Gd1 Gd 0.98550 0.53528 0.55431 1.00000
  Zn1 Zn 0.97139 0.02100 0.04420 1.00000
  H1 H 0.42026 0.07630 0.70848 1.00000
  H2 H 0.57763 0.02084 0.25641 1.00000
  H3 H 0.18836 0.23740 0.86907 1.00000
  H4 H 0.92657 0.47645 0.04501 1.00000
  H5 H 0.15769 0.20701 0.40846 1.00000
  H6 H 0.77406 0.82448 0.64873 1.00000
  H7 H 0.57792 0.23915 0.25657 1.00000
  H8 H 0.42063 0.86209 0.70877 1.00000
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