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Ca2Fe3O8

Alexandria ALEX

Alex-ID: agm005272995 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Ca2Fe3O8
Alex-ID
agm005272995
Elements
3
Sites
26
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
321.68
ų
Cell a
5.9576
Å
Cell b
5.9576
Å
Cell c
10.4653
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Fe3O8
Ca
4.00 · 15.4%
Fe
6.00 · 23.1%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.2790
eV/atom
Formation energy
-1.9101
eV/atom
Corrected total energy
-187.7784
eV
Raw total energy
-160.1438
eV

Electronic Structure

Indirect band gap
0.6370
eV
Direct band gap
0.7493
eV
DOS at Fermi level
-0.3750
Total magnetisation
11.8856
μB

Additional Information

Prototype ID

A2B3C8_3_spg186

Decomposition

Ca(FeO2)2 CaO8 CaO

Computed at

2023-05-10 18:58:06.558378

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: agm005272995).

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 agm005272995
data_agm005272995
_cell_length_a     5.95758
_cell_length_b     5.95758
_cell_length_c     10.46535
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       321.67972
_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
  Ca1 Ca 0.66667 0.33333 0.02557 1.00000
  Ca2 Ca 0.33333 0.66667 0.52557 1.00000
  Ca3 Ca 0.66667 0.33333 0.43168 1.00000
  Ca4 Ca 0.33333 0.66667 0.93168 1.00000
  Fe1 Fe 0.67058 0.83529 0.24604 1.00000
  Fe2 Fe 0.83529 0.16471 0.74604 1.00000
  Fe3 Fe 0.16471 0.32942 0.24604 1.00000
  Fe4 Fe 0.83529 0.67058 0.74604 1.00000
  Fe5 Fe 0.32942 0.16471 0.74604 1.00000
  Fe6 Fe 0.16471 0.83529 0.24604 1.00000
  O1 O 0.84662 0.15338 0.15631 1.00000
  O2 O 0.69324 0.84662 0.65631 1.00000
  O3 O 0.15338 0.30676 0.65631 1.00000
  O4 O 0.84662 0.69324 0.15631 1.00000
  O5 O 0.30676 0.15338 0.15631 1.00000
  O6 O 0.15338 0.84662 0.65631 1.00000
  O7 O 0.52203 0.47797 0.84581 1.00000
  O8 O 0.04405 0.52203 0.34581 1.00000
  O9 O 0.47797 0.95595 0.34581 1.00000
  O10 O 0.52203 0.04405 0.84581 1.00000
  O11 O 0.00000 0.00000 0.34319 1.00000
  O12 O 0.00000 0.00000 0.84319 1.00000
  O13 O 0.33333 0.66667 0.14860 1.00000
  O14 O 0.95595 0.47797 0.84581 1.00000
  O15 O 0.47797 0.52203 0.34581 1.00000
  O16 O 0.66667 0.33333 0.64860 1.00000
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