Fe4As3O23

Alexandria ALEX

Alex-ID: agm005249535 · Space group: P-43m (#215)

Alexandria Database API

Basic Information

Formula

Fe4As3O23

Alex-ID

agm005249535

Elements

Sites

Space group

P-43m (#215)

Crystal system

cubic

Volume

494.51

Å³

Cell a

7.9079

Cell b

7.9079

Cell c

7.9079

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe4As3O23

4.00 · 13.3%

3.00 · 10.0%

23.00 · 76.7%

Energy & Stability

Energy above hull

0.5856

eV/atom

Formation energy

-0.6902

eV/atom

Corrected total energy

-182.5436

Raw total energy

-155.4590

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

20.1212

Total magnetisation

25.3459

μB

Additional Information

Prototype ID

A3B4C23_3_spg215

Decomposition

Fe4(AsO7)3 O2

Computed at

2023-05-14 07:27:22.872525

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: agm005249535).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005249535
data_agm005249535
_cell_length_a     7.90785
_cell_length_b     7.90785
_cell_length_c     7.90785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       494.51084
_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 0.86424 0.86424 0.13576 1.00000
  Fe2 Fe 0.86424 0.13576 0.86424 1.00000
  Fe3 Fe 0.13576 0.86424 0.86424 1.00000
  Fe4 Fe 0.13576 0.13576 0.13576 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  As3 As 0.50000 0.00000 0.00000 1.00000
  O1 O 0.62111 0.87205 0.12795 1.00000
  O2 O 0.87205 0.87205 0.37889 1.00000
  O3 O 0.87205 0.62111 0.12795 1.00000
  O4 O 0.62111 0.12795 0.87205 1.00000
  O5 O 0.87205 0.12795 0.62111 1.00000
  O6 O 0.87205 0.37889 0.87205 1.00000
  O7 O 0.37889 0.87205 0.87205 1.00000
  O8 O 0.12795 0.87205 0.62111 1.00000
  O9 O 0.12795 0.62111 0.87205 1.00000
  O10 O 0.37889 0.12795 0.12795 1.00000
  O11 O 0.12795 0.12795 0.37889 1.00000
  O12 O 0.12795 0.37889 0.12795 1.00000
  O13 O 0.11568 0.11568 0.88432 1.00000
  O14 O 0.11568 0.88432 0.11568 1.00000
  O15 O 0.88432 0.11568 0.11568 1.00000
  O16 O 0.88432 0.88432 0.88432 1.00000
  O17 O 0.50000 0.50000 0.00000 1.00000
  O18 O 0.50000 0.00000 0.50000 1.00000
  O19 O 0.00000 0.50000 0.50000 1.00000
  O20 O 0.42070 0.42070 0.57930 1.00000
  O21 O 0.42070 0.57930 0.42070 1.00000
  O22 O 0.57930 0.42070 0.42070 1.00000
  O23 O 0.57930 0.57930 0.57930 1.00000

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