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Ba3CaNb2(FeO6)2

Alexandria ALEX

Alex-ID: agm010786152 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Ba3CaNb2(FeO6)2
Alex-ID
agm010786152
Elements
5
Sites
20
Space group
R3m (#160)
Crystal system
trigonal
Volume
273.95
ų
Cell a
10.0591
Å
Cell b
10.0591
Å
Cell c
10.0591
Å
α angle
33.35
°
β angle
33.35
°
γ angle
33.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CaNb2(FeO6)2
Ba
3.00 · 15.0%
Ca
1.00 · 5.0%
Nb
2.00 · 10.0%
Fe
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-2.9153
eV/atom
Corrected total energy
-162.6393
eV
Raw total energy
-148.7458
eV

Electronic Structure

Indirect band gap
1.4648
eV
Direct band gap
1.4648
eV
DOS at Fermi level
-0.0001
Total magnetisation
9.9909
μB

Additional Information

Prototype ID

AB2C2D3E12_33_spg160

Decomposition

Ba2NbFeO6 Ca2NbFeO6

Computed at

2024-04-07 23:10:32

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: agm010786152).

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 agm010786152
data_agm010786152
_cell_length_a     10.05909
_cell_length_b     10.05909
_cell_length_c     10.05909
_cell_angle_alpha  33.35297
_cell_angle_beta   33.35297
_cell_angle_gamma  33.35297
_cell_volume       273.95266
_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 0.12552 0.12552 0.12552 1.00000
  Ba2 Ba 0.87056 0.87056 0.87056 1.00000
  Ba3 Ba 0.62557 0.62557 0.62557 1.00000
  Ca1 Ca 0.39261 0.39261 0.39261 1.00000
  Nb1 Nb 0.24908 0.24908 0.24908 1.00000
  Nb2 Nb 0.00325 0.00325 0.00325 1.00000
  Fe1 Fe 0.75155 0.75155 0.75155 1.00000
  Fe2 Fe 0.49838 0.49838 0.49838 1.00000
  O1 O 0.36955 0.87437 0.87437 1.00000
  O2 O 0.13016 0.61709 0.61709 1.00000
  O3 O 0.87932 0.37344 0.37344 1.00000
  O4 O 0.62514 0.12293 0.12293 1.00000
  O5 O 0.61709 0.61709 0.13016 1.00000
  O6 O 0.37344 0.37344 0.87932 1.00000
  O7 O 0.12293 0.12293 0.62514 1.00000
  O8 O 0.87437 0.87437 0.36955 1.00000
  O9 O 0.61709 0.13016 0.61709 1.00000
  O10 O 0.37344 0.87932 0.37344 1.00000
  O11 O 0.12293 0.62514 0.12293 1.00000
  O12 O 0.87437 0.36955 0.87437 1.00000
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