Navigation

HEAS Data Platform · Materials Science Database

SrGd(BO3)2

Alexandria ALEX

Alex-ID: agm002255665 · Space group: R-3 (#148)

Basic Information

Formula
SrGd(BO3)2
Alex-ID
agm002255665
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
139.89
ų
Cell a
5.1947
Å
Cell b
5.1948
Å
Cell c
6.6950
Å
α angle
67.17
°
β angle
67.17
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGd(BO3)2
Sr
1.00 · 10.0%
B
2.00 · 20.0%
Gd
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-3.1416
eV/atom
Corrected total energy
-90.2900
eV
Raw total energy
-86.0763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
4.4926
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

Sr2B2O5 Sr(BO2)2 GdBO3 SrO10

Computed at

2018-12-09 15:15:57

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: agm002255665).

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 agm002255665
data_agm002255665
_cell_length_a     5.19473
_cell_length_b     5.19482
_cell_length_c     6.69504
_cell_angle_alpha  67.17164
_cell_angle_beta   67.17370
_cell_angle_gamma  60.00063
_cell_volume       139.88802
_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 0.00000 0.00000 0.00000 1.00000
  B1 B 0.24474 0.24476 0.26573 1.00000
  B2 B 0.75526 0.75524 0.73427 1.00000
  Gd1 Gd 0.50000 0.50000 0.50000 1.00000
  O1 O 0.49743 0.96836 0.26448 1.00000
  O2 O 0.96833 0.26972 0.26449 1.00000
  O3 O 0.73032 0.50256 0.73550 1.00000
  O4 O 0.50257 0.03164 0.73552 1.00000
  O5 O 0.03167 0.73028 0.73551 1.00000
  O6 O 0.26968 0.49744 0.26450 1.00000
Get direct link