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Dy2GaH7

Alexandria ALEX

Alex-ID: agm006201216 · Space group: R-3m (#166)

Basic Information

Formula
Dy2GaH7
Alex-ID
agm006201216
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
132.62
ų
Cell a
5.0409
Å
Cell b
5.0410
Å
Cell c
6.6912
Å
α angle
112.10
°
β angle
67.87
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2GaH7
H
7.00 · 70.0%
Ga
1.00 · 10.0%
Dy
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4032
eV/atom
Formation energy
-0.1687
eV/atom
Corrected total energy
-36.6017
eV
Raw total energy
-36.6017
eV

Electronic Structure

Indirect band gap
0.1598
eV
Direct band gap
0.5361
eV
DOS at Fermi level
1.3190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

GaH6 DyH3 Ga

Computed at

2023-11-18 15:58:21

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: agm006201216).

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 agm006201216
data_agm006201216
_cell_length_a     5.04095
_cell_length_b     5.04104
_cell_length_c     6.69115
_cell_angle_alpha  112.10160
_cell_angle_beta   67.87431
_cell_angle_gamma  119.99807
_cell_volume       132.61609
_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 0.11309 0.78280 0.14504 1.00000
  H2 H 0.83368 0.92893 0.84859 1.00000
  H3 H 0.40032 0.49561 0.84860 1.00000
  H4 H 0.11271 0.21609 0.14491 1.00000
  H5 H 0.47322 0.85535 0.49681 1.00000
  H6 H 0.54611 0.21577 0.14502 1.00000
  H7 H 0.83375 0.49559 0.84875 1.00000
  Ga1 Ga 0.97315 0.35575 0.99681 1.00000
  Dy1 Dy 0.35696 0.97206 0.84583 1.00000
  Dy2 Dy 0.58940 0.73944 0.14780 1.00000
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