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Yb3Y(Si2O7)2

Alexandria ALEX

Alex-ID: agm005251040 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Yb3Y(Si2O7)2
Alex-ID
agm005251040
Elements
4
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
295.79
ų
Cell a
4.8074
Å
Cell b
5.7137
Å
Cell c
11.3134
Å
α angle
76.65
°
β angle
79.06
°
γ angle
82.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb3Y(Si2O7)2
Yb
3.00 · 13.6%
Y
1.00 · 4.5%
Si
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-3.3775
eV/atom
Corrected total energy
-176.4523
eV
Raw total energy
-166.6202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
42.1730
Total magnetisation
1.1222
μB

Additional Information

Prototype ID

AB3C4D14_22_spg1

Decomposition

Yb2Si2O7 Y2Si2O7

Computed at

2023-05-09 05:20:36.787255

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: agm005251040).

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 agm005251040
data_agm005251040
_cell_length_a     4.80742
_cell_length_b     5.71373
_cell_length_c     11.31339
_cell_angle_alpha  76.65165
_cell_angle_beta   79.06463
_cell_angle_gamma  82.78769
_cell_volume       295.78504
_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
  Yb1 Yb 0.99952 0.96246 0.34584 1.00000
  Yb2 Yb 0.99857 0.03727 0.65345 1.00000
  Yb3 Yb 0.00175 0.53808 0.15486 1.00000
  Y1 Y 0.00035 0.46149 0.84620 1.00000
  Si1 Si 0.40815 0.89173 0.89122 1.00000
  Si2 Si 0.40902 0.39120 0.39202 1.00000
  Si3 Si 0.59062 0.60880 0.60859 1.00000
  Si4 Si 0.59214 0.10875 0.10798 1.00000
  O1 O 0.49680 0.00213 0.99997 1.00000
  O2 O 0.50326 0.49736 0.50018 1.00000
  O3 O 0.21884 0.10616 0.80934 1.00000
  O4 O 0.22222 0.60642 0.30932 1.00000
  O5 O 0.22185 0.65920 0.95681 1.00000
  O6 O 0.22092 0.16064 0.45682 1.00000
  O7 O 0.77813 0.39527 0.69215 1.00000
  O8 O 0.77921 0.89413 0.19076 1.00000
  O9 O 0.77799 0.83956 0.54212 1.00000
  O10 O 0.78067 0.33924 0.04247 1.00000
  O11 O 0.71051 0.80996 0.81023 1.00000
  O12 O 0.71037 0.30979 0.30917 1.00000
  O13 O 0.28792 0.68939 0.68970 1.00000
  O14 O 0.29116 0.19096 0.19082 1.00000
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