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DyGa(H4Ru)2

Alexandria ALEX

Alex-ID: agm007450150 · Space group: P1 (#1)

Basic Information

Formula
DyGa(H4Ru)2
Alex-ID
agm007450150
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.51
ų
Cell a
4.7443
Å
Cell b
4.5594
Å
Cell c
8.5983
Å
α angle
135.21
°
β angle
74.07
°
γ angle
116.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyGa(H4Ru)2
Dy
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-0.2936
eV/atom
Corrected total energy
-55.6255
eV
Raw total energy
-55.6255
eV

Electronic Structure

Indirect band gap
0.2461
eV
Direct band gap
0.5572
eV
DOS at Fermi level
0.7317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1232_spg2

Decomposition

GaH3Ru DyH5Ru

Computed at

2025-05-28 04:07:21

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: agm007450150).

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 agm007450150
data_agm007450150
_cell_length_a     4.74432
_cell_length_b     4.55942
_cell_length_c     8.59829
_cell_angle_alpha  135.20884
_cell_angle_beta   74.07466
_cell_angle_gamma  116.05912
_cell_volume       117.50972
_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 0.38189 0.36200 0.62992 1.00000
  Ga1 Ga 0.78030 0.12487 0.07560 1.00000
  H1 H 0.90329 0.38168 0.66118 1.00000
  H2 H 0.48671 0.18607 0.98308 1.00000
  H3 H 0.09614 0.60861 0.31491 1.00000
  H4 H 0.14599 0.61678 0.95917 1.00000
  H5 H 0.23827 0.10851 0.29842 1.00000
  H6 H 0.87020 0.85988 0.63776 1.00000
  H7 H 0.58907 0.85756 0.31014 1.00000
  H8 H 0.43626 0.94159 0.65746 1.00000
  Ru1 Ru 0.31978 0.66369 0.14359 1.00000
  Ru2 Ru 0.75209 0.28876 0.82876 1.00000
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