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Yb2Mg(BO3)2

Alexandria ALEX

Alex-ID: agm002200979 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Yb2Mg(BO3)2
Alex-ID
agm002200979
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.34
ų
Cell a
5.0510
Å
Cell b
5.0027
Å
Cell c
5.8577
Å
α angle
114.29
°
β angle
89.98
°
γ angle
120.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb2Mg(BO3)2
Mg
1.00 · 9.1%
Yb
2.00 · 18.2%
B
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.3410
eV/atom
Corrected total energy
-84.5012
eV
Raw total energy
-80.2875
eV

Electronic Structure

Indirect band gap
4.5016
eV
Direct band gap
4.5088
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

Yb2Mg(BO3)2

Computed at

2018-11-18 20:37:10

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: agm002200979).

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 agm002200979
data_agm002200979
_cell_length_a     5.05099
_cell_length_b     5.00274
_cell_length_c     5.85765
_cell_angle_alpha  114.28547
_cell_angle_beta   89.98365
_cell_angle_gamma  120.32645
_cell_volume       112.33740
_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
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Yb1 Yb 0.70286 0.40586 0.17914 1.00000
  Yb2 Yb 0.29714 0.59414 0.82086 1.00000
  B1 B 0.94919 0.89841 0.74259 1.00000
  B2 B 0.05081 0.10159 0.25741 1.00000
  O1 O 0.76995 0.54006 0.63415 1.00000
  O2 O 0.19041 0.91078 0.20639 1.00000
  O3 O 0.27960 0.08916 0.79372 1.00000
  O4 O 0.80959 0.08922 0.79361 1.00000
  O5 O 0.72040 0.91084 0.20628 1.00000
  O6 O 0.23005 0.45994 0.36585 1.00000
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