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Y2Si2O7

Alexandria ALEX

Alex-ID: agm005277249 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Y2Si2O7
Alex-ID
agm005277249
Elements
3
Sites
22
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
296.26
ų
Cell a
8.1271
Å
Cell b
5.1182
Å
Cell c
7.4499
Å
α angle
72.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Si2O7
Y
4.00 · 18.2%
Si
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-3.6352
eV/atom
Corrected total energy
-196.9340
eV
Raw total energy
-187.1019
eV

Electronic Structure

Indirect band gap
4.6056
eV
Direct band gap
4.6056
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C7_11_spg11

Decomposition

Y2Si2O7

Computed at

2022-12-12 20:12:20.386852

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: agm005277249).

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 agm005277249
data_agm005277249
_cell_length_a     8.12710
_cell_length_b     5.11823
_cell_length_c     7.44992
_cell_angle_alpha  72.94303
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.25874
_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 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Y4 Y 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.25000 0.47669 0.10635 1.00000
  Si2 Si 0.75000 0.10156 0.31699 1.00000
  Si3 Si 0.75000 0.52331 0.89365 1.00000
  Si4 Si 0.25000 0.89844 0.68301 1.00000
  O1 O 0.25000 0.74457 0.91470 1.00000
  O2 O 0.25000 0.18649 0.05756 1.00000
  O3 O 0.41755 0.07801 0.66969 1.00000
  O4 O 0.25000 0.68026 0.56227 1.00000
  O5 O 0.91970 0.46137 0.79759 1.00000
  O6 O 0.75000 0.25543 0.08530 1.00000
  O7 O 0.91755 0.92199 0.33031 1.00000
  O8 O 0.75000 0.31974 0.43773 1.00000
  O9 O 0.75000 0.81351 0.94244 1.00000
  O10 O 0.08030 0.53863 0.20241 1.00000
  O11 O 0.58245 0.92199 0.33031 1.00000
  O12 O 0.58030 0.46137 0.79759 1.00000
  O13 O 0.08245 0.07801 0.66969 1.00000
  O14 O 0.41970 0.53863 0.20241 1.00000
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