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Yb3SiO

Alexandria ALEX

Alex-ID: agm005506930 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Yb3SiO
Alex-ID
agm005506930
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
209.14
ų
Cell a
6.6546
Å
Cell b
6.6546
Å
Cell c
6.6546
Å
α angle
120.19
°
β angle
119.31
°
γ angle
90.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb3SiO
Yb
6.00 · 60.0%
Si
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-1.6110
eV/atom
Corrected total energy
-46.0283
eV
Raw total energy
-44.6237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
86.4006
Total magnetisation
-0.4154
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

Yb5Si3 Yb3Si YbO

Computed at

2023-03-20 15:34:31.914607

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: agm005506930).

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 agm005506930
data_agm005506930
_cell_length_a     6.65464
_cell_length_b     6.65464
_cell_length_c     6.65464
_cell_angle_alpha  120.19477
_cell_angle_beta   119.30824
_cell_angle_gamma  90.43265
_cell_volume       209.14231
_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 0.81498 0.25000 0.56498 1.00000
  Yb2 Yb 0.18502 0.75000 0.43502 1.00000
  Yb3 Yb 0.28417 0.78417 0.00000 1.00000
  Yb4 Yb 0.71583 0.71583 0.50000 1.00000
  Yb5 Yb 0.71583 0.21583 0.00000 1.00000
  Yb6 Yb 0.28417 0.28417 0.50000 1.00000
  Si1 Si 0.74641 0.75000 0.99641 1.00000
  Si2 Si 0.25359 0.25000 0.00359 1.00000
  O1 O 0.00000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.50000 1.00000
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