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BaCaNdSbO6

Alexandria ALEX

Alex-ID: agm005290929 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaCaNdSbO6
Alex-ID
agm005290929
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
306.76
ų
Cell a
5.9816
Å
Cell b
5.9902
Å
Cell c
8.5613
Å
α angle
89.88
°
β angle
89.91
°
γ angle
90.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaNdSbO6
Ba
2.00 · 10.0%
Ca
2.00 · 10.0%
Nd
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-2.9866
eV/atom
Corrected total energy
-144.8702
eV
Raw total energy
-136.4427
eV

Electronic Structure

Indirect band gap
3.4446
eV
Direct band gap
3.5709
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Ca2NdSbO6 Ba2NdSbO6

Computed at

2023-05-08 11:00:04.733165

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: agm005290929).

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 agm005290929
data_agm005290929
_cell_length_a     5.98157
_cell_length_b     5.99023
_cell_length_c     8.56135
_cell_angle_alpha  89.87879
_cell_angle_beta   89.91286
_cell_angle_gamma  90.23599
_cell_volume       306.75776
_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 0.48801 0.48130 0.24998 1.00000
  Ba2 Ba 0.51199 0.51870 0.75002 1.00000
  Ca1 Ca 0.98859 0.97910 0.25210 1.00000
  Ca2 Ca 0.01141 0.02090 0.74790 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 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 0.77966 0.82229 0.94054 1.00000
  O2 O 0.72162 0.31512 0.50337 1.00000
  O3 O 0.22034 0.17771 0.05946 1.00000
  O4 O 0.27838 0.68488 0.49663 1.00000
  O5 O 0.68434 0.27817 0.98935 1.00000
  O6 O 0.82432 0.78201 0.55686 1.00000
  O7 O 0.31566 0.72183 0.01065 1.00000
  O8 O 0.17568 0.21799 0.44314 1.00000
  O9 O 0.58656 0.97320 0.23023 1.00000
  O10 O 0.95948 0.57558 0.26952 1.00000
  O11 O 0.41344 0.02680 0.76977 1.00000
  O12 O 0.04052 0.42442 0.73048 1.00000
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