Navigation

HEAS Data Platform · Materials Science Database

BaCaGdSbO6

Alexandria ALEX

Alex-ID: agm005221513 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
BaCaGdSbO6
Alex-ID
agm005221513
Elements
5
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
297.63
ų
Cell a
5.9283
Å
Cell b
5.9315
Å
Cell c
8.4643
Å
α angle
90.08
°
β angle
89.99
°
γ angle
90.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaGdSbO6
Ba
2.00 · 10.0%
Ca
2.00 · 10.0%
Gd
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-3.0298
eV/atom
Corrected total energy
-164.3504
eV
Raw total energy
-155.9229
eV

Electronic Structure

Indirect band gap
3.3429
eV
Direct band gap
3.4426
eV
DOS at Fermi level
0.0000
Total magnetisation
13.8959
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Ca2GdSbO6 Ba2GdSbO6

Computed at

2023-05-08 10:59:08.086096

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: agm005221513).

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 agm005221513
data_agm005221513
_cell_length_a     5.92826
_cell_length_b     5.93153
_cell_length_c     8.46431
_cell_angle_alpha  90.07815
_cell_angle_beta   89.98938
_cell_angle_gamma  90.25829
_cell_volume       297.63301
_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
  Ba1 Ba 0.51246 0.51420 0.24997 1.00000
  Ba2 Ba 0.48754 0.48580 0.75003 1.00000
  Ca1 Ca 0.01471 0.01774 0.25040 1.00000
  Ca2 Ca 0.98529 0.98226 0.74960 1.00000
  Gd1 Gd 0.00000 0.50000 0.00000 1.00000
  Gd2 Gd 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.21965 0.18429 0.94544 1.00000
  O2 O 0.27637 0.69393 0.49921 1.00000
  O3 O 0.78035 0.81571 0.05456 1.00000
  O4 O 0.72363 0.30607 0.50079 1.00000
  O5 O 0.30582 0.72397 0.99508 1.00000
  O6 O 0.18358 0.21890 0.55387 1.00000
  O7 O 0.69418 0.27603 0.00492 1.00000
  O8 O 0.81642 0.78110 0.44613 1.00000
  O9 O 0.42281 0.03195 0.23361 1.00000
  O10 O 0.03570 0.42607 0.26629 1.00000
  O11 O 0.57719 0.96805 0.76639 1.00000
  O12 O 0.96430 0.57393 0.73371 1.00000
Get direct link