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BaLaEuSbO6

Alexandria ALEX

Alex-ID: agm005245754 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaLaEuSbO6
Alex-ID
agm005245754
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
319.91
ų
Cell a
6.0661
Å
Cell b
6.1166
Å
Cell c
8.6226
Å
α angle
90.30
°
β angle
90.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLaEuSbO6
Ba
2.00 · 10.0%
La
2.00 · 10.0%
Eu
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-3.0063
eV/atom
Corrected total energy
-162.1177
eV
Raw total energy
-153.6903
eV

Electronic Structure

Indirect band gap
0.2637
eV
Direct band gap
0.2644
eV
DOS at Fermi level
21.2217
Total magnetisation
14.0041
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Ba2Sb2O5 Eu3SbO6 La3SbO7 Ba2LaSbO6 La2O3

Computed at

2023-05-08 12:34:50.500366

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: agm005245754).

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 agm005245754
data_agm005245754
_cell_length_a     6.06614
_cell_length_b     6.11665
_cell_length_c     8.62255
_cell_angle_alpha  90.29987
_cell_angle_beta   90.62649
_cell_angle_gamma  90.00366
_cell_volume       319.91132
_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 0.50607 0.52617 0.24998 1.00000
  Ba2 Ba 0.49393 0.47383 0.75002 1.00000
  La1 La 0.00000 0.50000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  Eu1 Eu 0.98886 0.03562 0.25244 1.00000
  Eu2 Eu 0.01114 0.96438 0.74756 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.24032 0.19736 0.94544 1.00000
  O2 O 0.26669 0.69504 0.52788 1.00000
  O3 O 0.75968 0.80264 0.05456 1.00000
  O4 O 0.73331 0.30496 0.47212 1.00000
  O5 O 0.29910 0.74175 0.95877 1.00000
  O6 O 0.18343 0.22758 0.55024 1.00000
  O7 O 0.70090 0.25825 0.04123 1.00000
  O8 O 0.81657 0.77242 0.44976 1.00000
  O9 O 0.40320 0.99881 0.22711 1.00000
  O10 O 0.06300 0.45298 0.27168 1.00000
  O11 O 0.59680 0.00119 0.77289 1.00000
  O12 O 0.93700 0.54702 0.72832 1.00000
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