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YGeO7

Alexandria ALEX

Alex-ID: agm085771376 · Space group: P1 (#1)

Basic Information

Formula
YGeO7
Alex-ID
agm085771376
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
115.95
ų
Cell a
4.4750
Å
Cell b
4.5298
Å
Cell c
6.3173
Å
α angle
109.41
°
β angle
104.71
°
γ angle
91.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YGeO7
Y
1.00 · 11.1%
Ge
1.00 · 11.1%
O
7.00 · 77.8%

Energy & Stability

Energy above hull
0.1809
eV/atom
Formation energy
-1.7562
eV/atom
Corrected total energy
-61.5941
eV
Raw total energy
-56.6780
eV

Electronic Structure

Indirect band gap
0.4542
eV
Direct band gap
0.4678
eV
DOS at Fermi level
-0.0424
Total magnetisation
1.0552
μB

Additional Information

Prototype ID

ABC7_257_spg1

Decomposition

Y2Ge2O7 YO8 GeO2

Computed at

2025-02-23 08:59:25

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: agm085771376).

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 agm085771376
data_agm085771376
_cell_length_a     4.47500
_cell_length_b     4.52975
_cell_length_c     6.31727
_cell_angle_alpha  109.40944
_cell_angle_beta   104.71152
_cell_angle_gamma  91.53307
_cell_volume       115.94778
_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 0.47970 0.39351 0.20313 1.00000
  Ge1 Ge 0.78044 0.14046 0.74639 1.00000
  O1 O 0.38270 0.23054 0.79022 1.00000
  O2 O 0.33336 0.91155 0.24411 1.00000
  O3 O 0.57729 0.86992 0.14585 1.00000
  O4 O 0.11481 0.00350 0.63136 1.00000
  O5 O 0.79909 0.43921 0.58172 1.00000
  O6 O 0.94156 0.31664 0.05081 1.00000
  O7 O 0.59107 0.69466 0.60640 1.00000
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