Navigation

HEAS Data Platform · Materials Science Database

CaEuGdSbO6

Alexandria ALEX

Alex-ID: agm005226080 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CaEuGdSbO6
Alex-ID
agm005226080
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
320.23
ų
Cell a
6.8111
Å
Cell b
8.2109
Å
Cell c
7.5623
Å
α angle
108.96
°
β angle
89.17
°
γ angle
55.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaEuGdSbO6
Ca
2.00 · 10.0%
Eu
2.00 · 10.0%
Gd
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4314
eV/atom
Formation energy
-2.6723
eV/atom
Corrected total energy
-173.9041
eV
Raw total energy
-165.4766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
27.0477
Total magnetisation
-26.1393
μB

Additional Information

Prototype ID

ABCDE6_89_spg2

Decomposition

Ca2GdSbO6 CaEu2SbO6 Gd3Sb5O12 Gd2O3

Computed at

2024-10-10 17:12:48

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: agm005226080).

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 agm005226080
data_agm005226080
_cell_length_a     6.81106
_cell_length_b     8.21095
_cell_length_c     7.56228
_cell_angle_alpha  108.95636
_cell_angle_beta   89.16675
_cell_angle_gamma  55.81902
_cell_volume       320.22950
_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
  Ca1 Ca 0.48487 0.46111 0.71848 1.00000
  Ca2 Ca 0.51513 0.53889 0.28152 1.00000
  Eu1 Eu 0.01008 0.04233 0.28315 1.00000
  Eu2 Eu 0.98992 0.95767 0.71685 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 0.74224 0.38256 0.95210 1.00000
  O2 O 0.83038 0.63637 0.31286 1.00000
  O3 O 0.25776 0.61744 0.04790 1.00000
  O4 O 0.16962 0.36363 0.68714 1.00000
  O5 O 0.96392 0.22214 0.00646 1.00000
  O6 O 0.76311 0.42950 0.49920 1.00000
  O7 O 0.03608 0.77786 0.99354 1.00000
  O8 O 0.23689 0.57050 0.50080 1.00000
  O9 O 0.74808 0.81355 0.69662 1.00000
  O10 O 0.26407 0.89229 0.46786 1.00000
  O11 O 0.25192 0.18645 0.30338 1.00000
  O12 O 0.73593 0.10771 0.53214 1.00000
Get direct link