Navigation

HEAS Data Platform · Materials Science Database

SrCaGdSbO6

Alexandria ALEX

Alex-ID: agm078564369 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SrCaGdSbO6
Alex-ID
agm078564369
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
284.82
ų
Cell a
5.7853
Å
Cell b
5.9348
Å
Cell c
8.2956
Å
α angle
90.02
°
β angle
89.74
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaGdSbO6
Sr
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
0.0085
eV/atom
Formation energy
-3.0733
eV/atom
Corrected total energy
-164.7538
eV
Raw total energy
-156.3263
eV

Electronic Structure

Indirect band gap
3.3799
eV
Direct band gap
3.5118
eV
DOS at Fermi level
0.0000
Total magnetisation
13.9346
μB

Additional Information

Prototype ID

ABCDE6_46_spg66

Decomposition

Ca2GdSbO6 Sr2GdSbO6

Computed at

2025-01-09 22:19:56

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: agm078564369).

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 agm078564369
data_agm078564369
_cell_length_a     5.78531
_cell_length_b     5.93478
_cell_length_c     8.29557
_cell_angle_alpha  90.01687
_cell_angle_beta   89.73759
_cell_angle_gamma  90.04748
_cell_volume       284.82136
_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 0.50995 0.45447 0.24888 1.00000
  Sr2 Sr 0.49005 0.54553 0.75112 1.00000
  Ca1 Ca 0.98805 0.95529 0.25036 1.00000
  Ca2 Ca 0.01195 0.04471 0.74964 1.00000
  Gd1 Gd 0.50000 0.00000 0.00000 1.00000
  Gd2 Gd 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.00000 1.00000
  O1 O 0.28374 0.31237 0.96116 1.00000
  O2 O 0.71626 0.68763 0.03884 1.00000
  O3 O 0.78131 0.18707 0.44253 1.00000
  O4 O 0.39158 0.02357 0.26784 1.00000
  O5 O 0.21869 0.81293 0.55747 1.00000
  O6 O 0.60842 0.97643 0.73216 1.00000
  O7 O 0.31407 0.27857 0.55004 1.00000
  O8 O 0.68593 0.72143 0.44996 1.00000
  O9 O 0.82069 0.21610 0.06010 1.00000
  O10 O 0.17931 0.78390 0.93990 1.00000
  O11 O 0.91412 0.44646 0.76713 1.00000
  O12 O 0.08588 0.55354 0.23287 1.00000
Get direct link