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Fe3Cu3O8

Alexandria ALEX

Alex-ID: agm008519306 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Fe3Cu3O8
Alex-ID
agm008519306
Elements
3
Sites
56
Space group
P4_332 (#212)
Crystal system
cubic
Volume
561.19
ų
Cell a
8.2484
Å
Cell b
8.2484
Å
Cell c
8.2484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Cu3O8
Fe
12.00 · 21.4%
Cu
12.00 · 21.4%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.3335
eV/atom
Formation energy
-1.0594
eV/atom
Corrected total energy
-369.4613
eV
Raw total energy
-314.1920
eV

Electronic Structure

Indirect band gap
0.0418
eV
Direct band gap
0.0418
eV
DOS at Fermi level
18.9049
Total magnetisation
11.7341
μB

Additional Information

Prototype ID

A3B3C8_12_spg212

Decomposition

Cu5O6 Fe2O3 CuO

Computed at

2024-08-07 05:47:28.016082

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: agm008519306).

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 agm008519306
data_agm008519306
_cell_length_a     8.24841
_cell_length_b     8.24841
_cell_length_c     8.24841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       561.19015
_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
  Fe1 Fe 0.12269 0.12731 0.62500 1.00000
  Fe2 Fe 0.87731 0.62731 0.87500 1.00000
  Fe3 Fe 0.62731 0.87500 0.87731 1.00000
  Fe4 Fe 0.37269 0.37500 0.62269 1.00000
  Fe5 Fe 0.37500 0.62269 0.37269 1.00000
  Fe6 Fe 0.62500 0.12269 0.12731 1.00000
  Fe7 Fe 0.62269 0.37269 0.37500 1.00000
  Fe8 Fe 0.37731 0.87269 0.12500 1.00000
  Fe9 Fe 0.12731 0.62500 0.12269 1.00000
  Fe10 Fe 0.87269 0.12500 0.37731 1.00000
  Fe11 Fe 0.87500 0.87731 0.62731 1.00000
  Fe12 Fe 0.12500 0.37731 0.87269 1.00000
  Cu1 Cu 0.25445 0.75445 0.74555 1.00000
  Cu2 Cu 0.74555 0.25445 0.75445 1.00000
  Cu3 Cu 0.75445 0.74555 0.25445 1.00000
  Cu4 Cu 0.24555 0.24555 0.24555 1.00000
  Cu5 Cu 0.49555 0.99555 0.50445 1.00000
  Cu6 Cu 0.99555 0.50445 0.49555 1.00000
  Cu7 Cu 0.50445 0.49555 0.99555 1.00000
  Cu8 Cu 0.00445 0.00445 0.00445 1.00000
  Cu9 Cu 0.87500 0.37500 0.12500 1.00000
  Cu10 Cu 0.12500 0.87500 0.37500 1.00000
  Cu11 Cu 0.37500 0.12500 0.87500 1.00000
  Cu12 Cu 0.62500 0.62500 0.62500 1.00000
  O1 O 0.38651 0.61305 0.60916 1.00000
  O2 O 0.61349 0.11305 0.89084 1.00000
  O3 O 0.11305 0.89084 0.61349 1.00000
  O4 O 0.88695 0.39084 0.88651 1.00000
  O5 O 0.39084 0.88651 0.88695 1.00000
  O6 O 0.60916 0.38651 0.61305 1.00000
  O7 O 0.88651 0.88695 0.39084 1.00000
  O8 O 0.11349 0.38695 0.10916 1.00000
  O9 O 0.61305 0.60916 0.38651 1.00000
  O10 O 0.38695 0.10916 0.11349 1.00000
  O11 O 0.89084 0.61349 0.11305 1.00000
  O12 O 0.10916 0.11349 0.38695 1.00000
  O13 O 0.63695 0.86349 0.64084 1.00000
  O14 O 0.13695 0.63651 0.35916 1.00000
  O15 O 0.36305 0.36349 0.85916 1.00000
  O16 O 0.86305 0.13651 0.14084 1.00000
  O17 O 0.63651 0.35916 0.13695 1.00000
  O18 O 0.36349 0.85916 0.36305 1.00000
  O19 O 0.86349 0.64084 0.63695 1.00000
  O20 O 0.13651 0.14084 0.86305 1.00000
  O21 O 0.35916 0.13695 0.63651 1.00000
  O22 O 0.85916 0.36305 0.36349 1.00000
  O23 O 0.64084 0.63695 0.86349 1.00000
  O24 O 0.14084 0.86305 0.13651 1.00000
  O25 O 0.63602 0.13602 0.36398 1.00000
  O26 O 0.36398 0.63602 0.13602 1.00000
  O27 O 0.13602 0.36398 0.63602 1.00000
  O28 O 0.86398 0.86398 0.86398 1.00000
  O29 O 0.11398 0.61398 0.88602 1.00000
  O30 O 0.61398 0.88602 0.11398 1.00000
  O31 O 0.88602 0.11398 0.61398 1.00000
  O32 O 0.38602 0.38602 0.38602 1.00000
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