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Sr2Gd(BO3)2

Alexandria ALEX

Alex-ID: agm002255663 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Gd(BO3)2
Alex-ID
agm002255663
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.31
ų
Cell a
5.1615
Å
Cell b
5.3703
Å
Cell c
6.6872
Å
α angle
88.03
°
β angle
112.71
°
γ angle
118.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Gd(BO3)2
Sr
2.00 · 18.2%
B
2.00 · 18.2%
Gd
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
-3.1648
eV/atom
Corrected total energy
-95.3765
eV
Raw total energy
-91.1627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
5.1590
Total magnetisation
7.2127
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

Sr3(BO3)2 GdBO3 SrB6 Gd2O3

Computed at

2018-12-09 16:06:37

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: agm002255663).

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 agm002255663
data_agm002255663
_cell_length_a     5.16155
_cell_length_b     5.37026
_cell_length_c     6.68716
_cell_angle_alpha  88.03411
_cell_angle_beta   112.70921
_cell_angle_gamma  118.72244
_cell_volume       147.30825
_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
  Sr1 Sr 0.47223 0.26822 0.67626 1.00000
  Sr2 Sr 0.52777 0.73178 0.32371 1.00000
  B1 B 0.20230 0.65340 0.75122 1.00000
  B2 B 0.79770 0.34660 0.24874 1.00000
  Gd1 Gd 1.00000 1.00000 0.99998 1.00000
  O1 O 0.12269 0.40270 0.84269 1.00000
  O2 O 0.53569 0.23347 0.30776 1.00000
  O3 O 0.99439 0.76655 0.69225 1.00000
  O4 O 0.87731 0.59731 0.15727 1.00000
  O5 O 0.00561 0.23345 0.30772 1.00000
  O6 O 0.46431 0.76653 0.69221 1.00000
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