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AcDy(H3Ru)2

Alexandria ALEX

Alex-ID: agm007808816 · Space group: C2/c (#15)

Basic Information

Formula
AcDy(H3Ru)2
Alex-ID
agm007808816
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
235.92
ų
Cell a
6.2792
Å
Cell b
6.2792
Å
Cell c
6.3267
Å
α angle
76.54
°
β angle
76.54
°
γ angle
86.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcDy(H3Ru)2
Ac
2.00 · 10.0%
Dy
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2031
eV/atom
Formation energy
-0.3574
eV/atom
Corrected total energy
-100.5521
eV
Raw total energy
-100.5521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.5966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

AcH4Ru Dy2H4Ru Ru

Computed at

2024-03-05 19:03:32.404376

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: agm007808816).

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 agm007808816
data_agm007808816
_cell_length_a     6.27918
_cell_length_b     6.27918
_cell_length_c     6.32671
_cell_angle_alpha  76.54095
_cell_angle_beta   76.54095
_cell_angle_gamma  86.24328
_cell_volume       235.91981
_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
  Ac1 Ac 0.86562 0.13438 0.25000 1.00000
  Ac2 Ac 0.13438 0.86562 0.75000 1.00000
  Dy1 Dy 0.38197 0.61803 0.25000 1.00000
  Dy2 Dy 0.61803 0.38197 0.75000 1.00000
  H1 H 0.21113 0.92204 0.34125 1.00000
  H2 H 0.07796 0.78887 0.15875 1.00000
  H3 H 0.78887 0.07796 0.65875 1.00000
  H4 H 0.92204 0.21113 0.84125 1.00000
  H5 H 0.24248 0.26431 0.45702 1.00000
  H6 H 0.73569 0.75752 0.04298 1.00000
  H7 H 0.75752 0.73569 0.54298 1.00000
  H8 H 0.26431 0.24248 0.95702 1.00000
  H9 H 0.55846 0.34728 0.10881 1.00000
  H10 H 0.65272 0.44154 0.39119 1.00000
  H11 H 0.44154 0.65272 0.89119 1.00000
  H12 H 0.34728 0.55846 0.60881 1.00000
  Ru1 Ru 0.14005 0.37471 0.71446 1.00000
  Ru2 Ru 0.62529 0.85995 0.78554 1.00000
  Ru3 Ru 0.85995 0.62529 0.28554 1.00000
  Ru4 Ru 0.37471 0.14005 0.21446 1.00000
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