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Y3GeO8

Alexandria ALEX

Alex-ID: agm005244069 · Space group: P2_1/m (#11)

Basic Information

Formula
Y3GeO8
Alex-ID
agm005244069
Elements
3
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
332.30
ų
Cell a
10.3806
Å
Cell b
5.4308
Å
Cell c
6.0754
Å
α angle
75.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3GeO8
Y
6.00 · 25.0%
Ge
2.00 · 8.3%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.2475
eV/atom
Formation energy
-2.8678
eV/atom
Corrected total energy
-196.1708
eV
Raw total energy
-184.9341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
3.6512
Total magnetisation
6.0330
μB

Additional Information

Prototype ID

AB3C8_155_spg11

Decomposition

YO5 Y2Ge2O7 YO2

Computed at

2023-05-10 02:49:15.988570

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: agm005244069).

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 agm005244069
data_agm005244069
_cell_length_a     10.38056
_cell_length_b     5.43076
_cell_length_c     6.07535
_cell_angle_alpha  75.98625
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.30061
_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 0.54746 0.69186 0.69532 1.00000
  Y2 Y 0.45254 0.30814 0.30468 1.00000
  Y3 Y 0.04746 0.30814 0.30468 1.00000
  Y4 Y 0.95254 0.69186 0.69532 1.00000
  Y5 Y 0.75000 0.77472 0.18297 1.00000
  Y6 Y 0.25000 0.22528 0.81703 1.00000
  Ge1 Ge 0.75000 0.19054 0.51033 1.00000
  Ge2 Ge 0.25000 0.80946 0.48967 1.00000
  O1 O 0.63130 0.45475 0.45949 1.00000
  O2 O 0.36870 0.54525 0.54051 1.00000
  O3 O 0.13130 0.54525 0.54051 1.00000
  O4 O 0.86870 0.45475 0.45949 1.00000
  O5 O 0.75000 0.59973 0.87272 1.00000
  O6 O 0.25000 0.40027 0.12728 1.00000
  O7 O 0.02473 0.31461 0.93485 1.00000
  O8 O 0.97527 0.68539 0.06515 1.00000
  O9 O 0.52473 0.68539 0.06515 1.00000
  O10 O 0.47527 0.31461 0.93485 1.00000
  O11 O 0.62538 0.00717 0.38601 1.00000
  O12 O 0.37462 0.99283 0.61399 1.00000
  O13 O 0.12538 0.99283 0.61399 1.00000
  O14 O 0.87462 0.00717 0.38601 1.00000
  O15 O 0.75000 0.02255 0.80720 1.00000
  O16 O 0.25000 0.97745 0.19280 1.00000
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