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Ba3Ca(FeO4)2

Alexandria ALEX

Alex-ID: agm010998158 · Space group: Amm2 (#38)

Basic Information

Formula
Ba3Ca(FeO4)2
Alex-ID
agm010998158
Elements
4
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
210.77
ų
Cell a
7.1433
Å
Cell b
7.1433
Å
Cell c
5.6696
Å
α angle
90.00
°
β angle
90.00
°
γ angle
133.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ca(FeO4)2
Ba
3.00 · 21.4%
Ca
1.00 · 7.1%
Fe
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-2.4775
eV/atom
Corrected total energy
-99.0468
eV
Raw total energy
-87.9625
eV

Electronic Structure

Indirect band gap
0.0354
eV
Direct band gap
0.1190
eV
DOS at Fermi level
1.8484
Total magnetisation
7.9415
μB

Additional Information

Prototype ID

AB2C3D8_7_spg8

Decomposition

Ba8Fe8O21 Ba5Ca8Fe4O21 Ba2CaO6 Ba2FeO4

Computed at

2024-06-24 11:38:21.718232

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: agm010998158).

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 agm010998158
data_agm010998158
_cell_length_a     7.14328
_cell_length_b     7.14328
_cell_length_c     5.66962
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.23550
_cell_volume       210.76822
_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 0.14811 0.85189 0.00000 1.00000
  Ba2 Ba 0.64386 0.35614 0.50000 1.00000
  Ba3 Ba 0.35398 0.64602 0.50000 1.00000
  Ca1 Ca 0.88267 0.11733 0.00000 1.00000
  Fe1 Fe 0.99700 0.00300 0.50000 1.00000
  Fe2 Fe 0.49941 0.50059 0.00000 1.00000
  O1 O 0.84842 0.15158 0.50000 1.00000
  O2 O 0.35040 0.64960 0.00000 1.00000
  O3 O 0.64950 0.35050 0.00000 1.00000
  O4 O 0.14596 0.85404 0.50000 1.00000
  O5 O 0.75195 0.76166 0.24393 1.00000
  O6 O 0.23834 0.24805 0.75607 1.00000
  O7 O 0.75195 0.76166 0.75607 1.00000
  O8 O 0.23834 0.24805 0.24393 1.00000
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