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Fe(AsO3)2

Alexandria ALEX

Alex-ID: agm005707659 · Space group: C2/m (#12)

Basic Information

Formula
Fe(AsO3)2
Alex-ID
agm005707659
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.25
ų
Cell a
3.0023
Å
Cell b
5.3365
Å
Cell c
8.4981
Å
α angle
94.34
°
β angle
90.00
°
γ angle
106.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(AsO3)2
Fe
1.00 · 11.1%
As
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-1.6149
eV/atom
Corrected total energy
-62.0452
eV
Raw total energy
-55.0985
eV

Electronic Structure

Indirect band gap
0.1954
eV
Direct band gap
1.0232
eV
DOS at Fermi level
0.7368
Total magnetisation
4.0016
μB

Additional Information

Prototype ID

AB2C6_693_spg12

Decomposition

AsO2 FeAsO4

Computed at

2023-07-09 01:25:15.098462

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: agm005707659).

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 agm005707659
data_agm005707659
_cell_length_a     3.00231
_cell_length_b     5.33646
_cell_length_c     8.49809
_cell_angle_alpha  94.33874
_cell_angle_beta   90.00001
_cell_angle_gamma  106.33789
_cell_volume       130.24931
_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 0.00000 0.00000 0.50000 1.00000
  As1 As 0.28266 0.56531 0.74695 1.00000
  As2 As 0.71734 0.43469 0.25305 1.00000
  O1 O 0.12074 0.24148 0.70896 1.00000
  O2 O 0.17222 0.34445 0.13745 1.00000
  O3 O 0.82778 0.65555 0.86255 1.00000
  O4 O 0.37989 0.75978 0.59391 1.00000
  O5 O 0.62011 0.24022 0.40609 1.00000
  O6 O 0.87926 0.75852 0.29104 1.00000
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