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GdCr3(BO3)4

Alexandria ALEX

Alex-ID: agm005233973 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
GdCr3(BO3)4
Alex-ID
agm005233973
Elements
4
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
203.52
ų
Cell a
6.1025
Å
Cell b
6.1025
Å
Cell c
6.1025
Å
α angle
103.81
°
β angle
103.81
°
γ angle
103.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdCr3(BO3)4
Gd
1.00 · 5.0%
Cr
3.00 · 15.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-2.8283
eV/atom
Corrected total energy
-185.7252
eV
Raw total energy
-171.2588
eV

Electronic Structure

Indirect band gap
2.3899
eV
Direct band gap
2.4122
eV
DOS at Fermi level
0.0000
Total magnetisation
-1.9978
μB

Additional Information

Prototype ID

AB3C4D12_100_spg155

Decomposition

CrBO3 GdBO3

Computed at

2023-05-08 00:05:55.020285

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: agm005233973).

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 agm005233973
data_agm005233973
_cell_length_a     6.10249
_cell_length_b     6.10249
_cell_length_c     6.10249
_cell_angle_alpha  103.80514
_cell_angle_beta   103.80514
_cell_angle_gamma  103.80514
_cell_volume       203.52097
_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
  Gd1 Gd 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.50000 0.05395 0.94605 1.00000
  Cr2 Cr 0.05395 0.94605 0.50000 1.00000
  Cr3 Cr 0.94605 0.50000 0.05395 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  B2 B 0.00000 0.44457 0.55543 1.00000
  B3 B 0.44457 0.55543 0.00000 1.00000
  B4 B 0.55543 0.00000 0.44457 1.00000
  O1 O 0.00000 0.85572 0.14428 1.00000
  O2 O 0.85572 0.14428 0.00000 1.00000
  O3 O 0.14428 0.00000 0.85572 1.00000
  O4 O 0.00000 0.58952 0.41048 1.00000
  O5 O 0.58952 0.41048 0.00000 1.00000
  O6 O 0.41048 0.00000 0.58952 1.00000
  O7 O 0.86869 0.46898 0.70923 1.00000
  O8 O 0.46898 0.70923 0.86869 1.00000
  O9 O 0.70923 0.86869 0.46898 1.00000
  O10 O 0.13131 0.29077 0.53102 1.00000
  O11 O 0.53102 0.13131 0.29077 1.00000
  O12 O 0.29077 0.53102 0.13131 1.00000
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