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HEAS Data Platform · Materials Science Database

Ba2CaFe3O7

Alexandria ALEX

Alex-ID: agm020049134 · Space group: Pmmm (#47)

Basic Information

Formula
Ba2CaFe3O7
Alex-ID
agm020049134
Elements
4
Sites
13
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
187.03
ų
Cell a
3.9377
Å
Cell b
4.0249
Å
Cell c
11.8007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CaFe3O7
Ba
2.00 · 15.4%
Ca
1.00 · 7.7%
Fe
3.00 · 23.1%
O
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-2.4017
eV/atom
Corrected total energy
-97.1653
eV
Raw total energy
-84.0502
eV

Electronic Structure

Indirect band gap
0.3606
eV
Direct band gap
0.3606
eV
DOS at Fermi level
0.0519
Total magnetisation
14.0032
μB

Additional Information

Prototype ID

AB2C3D7_50_spg6

Decomposition

Ba2Fe2O5 CaFe5O6 CaO

Computed at

2024-09-13 12:52:26.056521

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: agm020049134).

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 agm020049134
data_agm020049134
_cell_length_a     3.93774
_cell_length_b     4.02486
_cell_length_c     11.80075
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.02816
_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 0.50000 0.00000 0.31489 1.00000
  Ba2 Ba 0.50000 0.00000 0.68511 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.15992 1.00000
  Fe2 Fe 0.00000 0.50000 0.84008 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.12979 1.00000
  O3 O 0.50000 0.50000 0.87021 1.00000
  O4 O 0.00000 0.00000 0.12983 1.00000
  O5 O 0.00000 0.00000 0.87017 1.00000
  O6 O 0.00000 0.50000 0.32473 1.00000
  O7 O 0.00000 0.50000 0.67527 1.00000
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