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GdBO3

Alexandria ALEX

Alex-ID: agm002138285 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
GdBO3
Alex-ID
agm002138285
Elements
3
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
126.93
ų
Cell a
5.0664
Å
Cell b
5.0664
Å
Cell c
6.4155
Å
α angle
66.74
°
β angle
66.74
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdBO3
B
2.00 · 20.0%
Gd
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-3.4701
eV/atom
Corrected total energy
-105.9674
eV
Raw total energy
-101.7536
eV

Electronic Structure

Indirect band gap
2.9301
eV
Direct band gap
2.9620
eV
DOS at Fermi level
0.0000
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

ABC3_29_spg167

Decomposition

GdBO3

Computed at

2018-06-24 03:35:10

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: agm002138285).

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 agm002138285
data_agm002138285
_cell_length_a     5.06635
_cell_length_b     5.06635
_cell_length_c     6.41554
_cell_angle_alpha  66.74337
_cell_angle_beta   66.74337
_cell_angle_gamma  60.00000
_cell_volume       126.92606
_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
  B1 B 0.75000 0.75000 0.75000 1.00000
  B2 B 0.25000 0.25000 0.25000 1.00000
  Gd1 Gd 0.50000 0.50000 0.50000 1.00000
  Gd2 Gd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.47583 0.02417 0.75000 1.00000
  O2 O 0.02417 0.75000 0.75000 1.00000
  O3 O 0.25000 0.52417 0.25000 1.00000
  O4 O 0.52417 0.97583 0.25000 1.00000
  O5 O 0.97583 0.25000 0.25000 1.00000
  O6 O 0.75000 0.47583 0.75000 1.00000
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