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FeAs2O7

Alexandria ALEX

Alex-ID: agm005507019 · Space group: C2 (#5)

Basic Information

Formula
FeAs2O7
Alex-ID
agm005507019
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
132.50
ų
Cell a
5.3595
Å
Cell b
5.3595
Å
Cell c
4.8232
Å
α angle
81.44
°
β angle
81.44
°
γ angle
100.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeAs2O7
Fe
1.00 · 10.0%
As
2.00 · 20.0%
O
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
-1.5158
eV/atom
Corrected total energy
-67.6275
eV
Raw total energy
-59.9784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0356
eV
DOS at Fermi level
7.8792
Total magnetisation
3.9750
μB

Additional Information

Prototype ID

AB2C7_2_spg5

Decomposition

Fe(AsO3)3 Fe4(AsO7)3 FeAsO4

Computed at

2023-03-20 12:19:49.162068

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: agm005507019).

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 agm005507019
data_agm005507019
_cell_length_a     5.35945
_cell_length_b     5.35945
_cell_length_c     4.82316
_cell_angle_alpha  81.43936
_cell_angle_beta   81.43936
_cell_angle_gamma  100.44932
_cell_volume       132.50254
_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 0.11504 0.88496 0.00000 1.00000
  As1 As 0.67315 0.73979 0.59599 1.00000
  As2 As 0.26021 0.32685 0.40401 1.00000
  O1 O 0.82861 0.94621 0.28723 1.00000
  O2 O 0.85072 0.65496 0.84827 1.00000
  O3 O 0.41335 0.85763 0.72039 1.00000
  O4 O 0.05379 0.17139 0.71277 1.00000
  O5 O 0.34504 0.14928 0.15173 1.00000
  O6 O 0.14237 0.58665 0.27961 1.00000
  O7 O 0.56517 0.43483 0.50000 1.00000
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