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BaSmMgNbO6

Alexandria ALEX

Alex-ID: agm002174867 · Space group: P1 (#1)

Basic Information

Formula
BaSmMgNbO6
Alex-ID
agm002174867
Elements
5
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
134.20
ų
Cell a
5.7267
Å
Cell b
5.7944
Å
Cell c
5.7469
Å
α angle
89.63
°
β angle
120.15
°
γ angle
120.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSmMgNbO6
Mg
1.00 · 10.0%
O
6.00 · 60.0%
Nb
1.00 · 10.0%
Ba
1.00 · 10.0%
Sm
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-3.3402
eV/atom
Corrected total energy
-81.4614
eV
Raw total energy
-77.2476
eV

Electronic Structure

Indirect band gap
3.3283
eV
Direct band gap
3.4376
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_0_spg216

Decomposition

Sm3NbO7 Ba3MgNb2O9 MgO

Computed at

2023-03-26 13:26:19.197842

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: agm002174867).

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 agm002174867
data_agm002174867
_cell_length_a     5.72670
_cell_length_b     5.79441
_cell_length_c     5.74686
_cell_angle_alpha  89.63486
_cell_angle_beta   120.15440
_cell_angle_gamma  120.37205
_cell_volume       134.19627
_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
  Mg1 Mg 0.00045 0.99672 0.00315 1.00000
  O1 O 0.93088 0.73145 0.69204 1.00000
  O2 O 0.89384 0.18138 0.65879 1.00000
  O3 O 0.51451 0.30805 0.20742 1.00000
  O4 O 0.48162 0.73400 0.85404 1.00000
  O5 O 0.11401 0.77706 0.28740 1.00000
  O6 O 0.07169 0.30654 0.27347 1.00000
  Nb1 Nb 0.99741 0.49809 0.49959 1.00000
  Ba1 Ba 0.49781 0.24441 0.74964 1.00000
  Sm1 Sm 0.49778 0.72231 0.27446 1.00000
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