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DyGa2H7

Alexandria ALEX

Alex-ID: agm006201219 · Space group: Cm (#8)

Basic Information

Formula
DyGa2H7
Alex-ID
agm006201219
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
100.06
ų
Cell a
6.2179
Å
Cell b
6.2275
Å
Cell c
6.0126
Å
α angle
138.78
°
β angle
41.16
°
γ angle
120.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyGa2H7
H
7.00 · 70.0%
Ga
2.00 · 20.0%
Dy
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1633
eV/atom
Formation energy
-0.1302
eV/atom
Corrected total energy
-34.6420
eV
Raw total energy
-34.6420
eV

Electronic Structure

Indirect band gap
0.1022
eV
Direct band gap
0.1022
eV
DOS at Fermi level
0.1848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_811_spg12

Decomposition

GaH6 DyH3 Ga

Computed at

2023-11-18 05:03:49

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: agm006201219).

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 agm006201219
data_agm006201219
_cell_length_a     6.21791
_cell_length_b     6.22745
_cell_length_c     6.01257
_cell_angle_alpha  138.78094
_cell_angle_beta   41.15607
_cell_angle_gamma  120.56010
_cell_volume       100.05867
_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
  H1 H 0.01071 0.92446 0.32523 1.00000
  H2 H 0.91817 0.79446 0.64249 1.00000
  H3 H 0.53453 0.41230 0.64392 1.00000
  H4 H 0.10694 0.22193 0.10961 1.00000
  H5 H 0.56845 0.75796 0.54079 1.00000
  H6 H 0.40668 0.31646 0.32157 1.00000
  H7 H 0.80317 0.52755 0.89846 1.00000
  Ga1 Ga 0.28805 0.04021 0.03220 1.00000
  Ga2 Ga 0.57734 0.75249 0.05105 1.00000
  Dy1 Dy 0.01836 0.30957 0.90284 1.00000
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