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HEAS Data Platform · Materials Science Database

Ba3NbFe3(SiO7)2

Alexandria ALEX

Alex-ID: agm003229482 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
Ba3NbFe3(SiO7)2
Alex-ID
agm003229482
Elements
5
Sites
23
Space group
P321 (#150)
Crystal system
trigonal
Volume
347.45
ų
Cell a
8.6854
Å
Cell b
8.6854
Å
Cell c
5.3184
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3NbFe3(SiO7)2
Ba
3.00 · 13.0%
Nb
1.00 · 4.3%
Fe
3.00 · 13.0%
Si
2.00 · 8.7%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8751
eV/atom
Corrected total energy
-187.6148
eV
Raw total energy
-169.5837
eV

Electronic Structure

Indirect band gap
2.3767
eV
Direct band gap
2.4422
eV
DOS at Fermi level
0.0000
Total magnetisation
14.8829
μB

Additional Information

Prototype ID

AB2C3D3E14_0_spg150

Decomposition

Ba3NbFe3(SiO7)2

Computed at

2021-12-10 15:51:29.188386

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: agm003229482).

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 agm003229482
data_agm003229482
_cell_length_a     8.68544
_cell_length_b     8.68544
_cell_length_c     5.31841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       347.45279
_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 0.56997 0.56997 0.00000 1.00000
  Ba2 Ba 0.43003 0.00000 0.00000 1.00000
  Ba3 Ba 0.00000 0.43003 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 1.00000 0.74570 0.50000 1.00000
  Fe2 Fe 0.25430 0.25430 0.50000 1.00000
  Fe3 Fe 0.74570 1.00000 0.50000 1.00000
  Si1 Si 0.66667 0.33333 0.47761 1.00000
  Si2 Si 0.33333 0.66667 0.52239 1.00000
  O1 O 0.17585 0.69925 0.64753 1.00000
  O2 O 0.52340 0.82415 0.64753 1.00000
  O3 O 0.47660 0.30075 0.35247 1.00000
  O4 O 0.88646 0.78353 0.77560 1.00000
  O5 O 0.33333 0.66667 0.21941 1.00000
  O6 O 0.11354 0.89707 0.22440 1.00000
  O7 O 0.30075 0.47660 0.64753 1.00000
  O8 O 0.21647 0.10293 0.77560 1.00000
  O9 O 0.10293 0.21647 0.22440 1.00000
  O10 O 0.66667 0.33333 0.78059 1.00000
  O11 O 0.82415 0.52340 0.35247 1.00000
  O12 O 0.69925 0.17585 0.35247 1.00000
  O13 O 0.78353 0.88646 0.22440 1.00000
  O14 O 0.89707 0.11354 0.77560 1.00000
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