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Dy(GeH3)2

Alexandria ALEX

Alex-ID: agm097794483 · Space group: C2 (#5)

Basic Information

Formula
Dy(GeH3)2
Alex-ID
agm097794483
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
100.22
ų
Cell a
3.8543
Å
Cell b
3.8544
Å
Cell c
7.4682
Å
α angle
93.16
°
β angle
93.16
°
γ angle
64.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(GeH3)2
Dy
1.00 · 11.1%
Ge
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2806
eV/atom
Formation energy
-0.0589
eV/atom
Corrected total energy
-33.8074
eV
Raw total energy
-33.8074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_131_spg2

Decomposition

GeH8 DyH3 Ge

Computed at

2025-04-29 17:26:04

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: agm097794483).

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 agm097794483
data_agm097794483
_cell_length_a     3.85427
_cell_length_b     3.85436
_cell_length_c     7.46818
_cell_angle_alpha  93.16358
_cell_angle_beta   93.16484
_cell_angle_gamma  64.85872
_cell_volume       100.21977
_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 0.30551 0.69453 0.74999 1.00000
  Ge1 Ge 0.87470 0.09776 0.06099 1.00000
  Ge2 Ge 0.90218 0.12532 0.43900 1.00000
  H1 H 0.49573 0.49600 0.04902 1.00000
  H2 H 0.50392 0.50430 0.45094 1.00000
  H3 H 0.97789 0.34337 0.76127 1.00000
  H4 H 0.05887 0.27546 0.25567 1.00000
  H5 H 0.65669 0.02217 0.73880 1.00000
  H6 H 0.72452 0.94109 0.24431 1.00000
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