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Y5(GeO6)2

Alexandria ALEX

Alex-ID: agm003368166 · Space group: C2/m (#12)

Basic Information

Formula
Y5(GeO6)2
Alex-ID
agm003368166
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.84
ų
Cell a
5.7924
Å
Cell b
6.8171
Å
Cell c
7.2866
Å
α angle
105.51
°
β angle
90.00
°
γ angle
115.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(GeO6)2
Y
5.00 · 26.3%
Ge
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-3.3234
eV/atom
Corrected total energy
-164.1932
eV
Raw total energy
-155.7657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
11.2847
Total magnetisation
0.9637
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Y2GeO5 YO2

Computed at

2022-02-07 07:33:09.314360

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: agm003368166).

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 agm003368166
data_agm003368166
_cell_length_a     5.79236
_cell_length_b     6.81707
_cell_length_c     7.28656
_cell_angle_alpha  105.51499
_cell_angle_beta   90.00000
_cell_angle_gamma  115.14070
_cell_volume       248.83658
_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 0.30546 0.61093 0.64245 1.00000
  Y2 Y 0.30617 0.61234 0.16430 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.69383 0.38766 0.83570 1.00000
  Y5 Y 0.69454 0.38907 0.35755 1.00000
  Ge1 Ge 0.75474 0.00000 0.00000 1.00000
  Ge2 Ge 0.24526 1.00000 1.00000 1.00000
  O1 O 0.00014 0.00028 0.17865 1.00000
  O2 O 0.10003 0.68043 0.91949 1.00000
  O3 O 0.58039 0.68043 0.91949 1.00000
  O4 O 0.09644 0.69401 0.42446 1.00000
  O5 O 0.59757 0.69401 0.42446 1.00000
  O6 O 0.50049 0.00098 0.82016 1.00000
  O7 O 0.49951 0.99902 0.17984 1.00000
  O8 O 0.90356 0.30599 0.57554 1.00000
  O9 O 0.40243 0.30599 0.57554 1.00000
  O10 O 0.89997 0.31957 0.08051 1.00000
  O11 O 0.41961 0.31957 0.08051 1.00000
  O12 O 0.99986 0.99972 0.82135 1.00000
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