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Y5(GeH)2

Alexandria ALEX

Alex-ID: agm006399073 · Space group: Ima2 (#46)

Basic Information

Formula
Y5(GeH)2
Alex-ID
agm006399073
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
422.65
ų
Cell a
9.9950
Å
Cell b
9.9950
Å
Cell c
9.9950
Å
α angle
143.03
°
β angle
134.71
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(GeH)2
Y
10.00 · 55.6%
Ge
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1973
eV/atom
Formation energy
-0.5650
eV/atom
Corrected total energy
-106.2296
eV
Raw total energy
-106.2296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8238
Total magnetisation
1.7901
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

Y Y5Ge3 YH2

Computed at

2024-02-27 00:15:42

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: agm006399073).

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 agm006399073
data_agm006399073
_cell_length_a     9.99499
_cell_length_b     9.99499
_cell_length_c     9.99499
_cell_angle_alpha  143.02501
_cell_angle_beta   134.70797
_cell_angle_gamma  59.84164
_cell_volume       422.64747
_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
  Y1 Y 0.21164 0.65127 0.02165 1.00000
  Y2 Y 0.37038 0.34873 0.56037 1.00000
  Y3 Y 0.71164 0.68998 0.56037 1.00000
  Y4 Y 0.87038 0.31002 0.02165 1.00000
  Y5 Y 0.21223 0.90800 0.84048 1.00000
  Y6 Y 0.93248 0.09200 0.30423 1.00000
  Y7 Y 0.71223 0.87175 0.30423 1.00000
  Y8 Y 0.43248 0.12825 0.84048 1.00000
  Y9 Y 0.75214 0.42406 0.67620 1.00000
  Y10 Y 0.25214 0.57594 0.32808 1.00000
  Ge1 Ge 0.05662 0.00000 0.05662 1.00000
  Ge2 Ge 0.55662 0.50000 0.05662 1.00000
  Ge3 Ge 0.06896 0.17900 0.74796 1.00000
  Ge4 Ge 0.56896 0.82100 0.88997 1.00000
  H1 H 0.65325 0.21331 0.61960 1.00000
  H2 H 0.40629 0.78669 0.43994 1.00000
  H3 H 0.15325 0.53365 0.43994 1.00000
  H4 H 0.90629 0.46635 0.61960 1.00000
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