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YbSn(BO3)2

Alexandria ALEX

Alex-ID: agm077701745 · Space group: C2/c (#15)

Basic Information

Formula
YbSn(BO3)2
Alex-ID
agm077701745
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
218.87
ų
Cell a
6.2500
Å
Cell b
6.2500
Å
Cell c
5.8200
Å
α angle
78.90
°
β angle
101.10
°
γ angle
90.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbSn(BO3)2
Yb
2.00 · 10.0%
Sn
2.00 · 10.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1969
eV/atom
Formation energy
-2.7097
eV/atom
Corrected total energy
-151.4595
eV
Raw total energy
-143.0320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
36.3404
Total magnetisation
0.7081
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

YbSn(BO3)2

Computed at

2025-01-09 00:14:20

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: agm077701745).

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 agm077701745
data_agm077701745
_cell_length_a     6.25001
_cell_length_b     6.25001
_cell_length_c     5.82001
_cell_angle_alpha  78.90227
_cell_angle_beta   101.09773
_cell_angle_gamma  90.97281
_cell_volume       218.87415
_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 0.85260 0.85260 0.75000 1.00000
  Yb2 Yb 0.14740 0.14740 0.25000 1.00000
  Sn1 Sn 0.60078 0.60078 0.25000 1.00000
  Sn2 Sn 0.39922 0.39922 0.75000 1.00000
  B1 B 0.34596 0.91254 0.82667 1.00000
  B2 B 0.65404 0.08746 0.17333 1.00000
  B3 B 0.91254 0.34596 0.67333 1.00000
  B4 B 0.08746 0.65404 0.32667 1.00000
  O1 O 0.71715 0.48496 0.63155 1.00000
  O2 O 0.28285 0.51504 0.36845 1.00000
  O3 O 0.48496 0.71715 0.86845 1.00000
  O4 O 0.51504 0.28285 0.13155 1.00000
  O5 O 0.40605 0.08913 0.66720 1.00000
  O6 O 0.59395 0.91087 0.33280 1.00000
  O7 O 0.08913 0.40605 0.83280 1.00000
  O8 O 0.91087 0.59395 0.16720 1.00000
  O9 O 0.08164 0.80095 0.46570 1.00000
  O10 O 0.91836 0.19905 0.53430 1.00000
  O11 O 0.80095 0.08164 0.03430 1.00000
  O12 O 0.19905 0.91836 0.96570 1.00000
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