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Dy(GaH3)2

Alexandria ALEX

Alex-ID: agm097595413 · Space group: C2 (#5)

Basic Information

Formula
Dy(GaH3)2
Alex-ID
agm097595413
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
90.34
ų
Cell a
3.7761
Å
Cell b
3.8224
Å
Cell c
7.2558
Å
α angle
89.88
°
β angle
87.84
°
γ angle
59.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(GaH3)2
Dy
1.00 · 11.1%
Ga
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1674
eV/atom
Formation energy
-0.1563
eV/atom
Corrected total energy
-31.5070
eV
Raw total energy
-31.5070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_13_spg12

Decomposition

GaH6 DyH3 Ga

Computed at

2025-04-29 17:24:50

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: agm097595413).

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 agm097595413
data_agm097595413
_cell_length_a     3.77612
_cell_length_b     3.82242
_cell_length_c     7.25580
_cell_angle_alpha  89.87867
_cell_angle_beta   87.83988
_cell_angle_gamma  59.69944
_cell_volume       90.34107
_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 0.61224 0.37830 0.24946 1.00000
  Ga1 Ga 0.06952 0.80121 0.92607 1.00000
  Ga2 Ga 0.15146 0.26251 0.57434 1.00000
  H1 H 0.58768 0.33569 0.94470 1.00000
  H2 H 0.63418 0.31276 0.55455 1.00000
  H3 H 0.93842 0.71966 0.33556 1.00000
  H4 H 0.92688 0.66372 0.72777 1.00000
  H5 H 0.28570 0.04610 0.16540 1.00000
  H6 H 0.29393 0.98004 0.77214 1.00000
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