Navigation

HEAS Data Platform · Materials Science Database

FeAsO4

Alexandria ALEX

Alex-ID: agm005754513 · Space group: I-42m (#121)

Basic Information

Formula
FeAsO4
Alex-ID
agm005754513
Elements
3
Sites
6
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
85.99
ų
Cell a
5.4070
Å
Cell b
5.4070
Å
Cell c
5.4070
Å
α angle
70.49
°
β angle
131.83
°
γ angle
131.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeAsO4
Fe
1.00 · 16.7%
As
1.00 · 16.7%
O
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1211
eV/atom
Formation energy
-1.6398
eV/atom
Corrected total energy
-42.7838
eV
Raw total energy
-37.2417
eV

Electronic Structure

Indirect band gap
2.0960
eV
Direct band gap
2.4245
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9968
μB

Additional Information

Prototype ID

ABC4_542_spg121

Decomposition

FeAsO4

Computed at

2023-07-30 21:46:43.155758

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: agm005754513).

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 agm005754513
data_agm005754513
_cell_length_a     5.40702
_cell_length_b     5.40701
_cell_length_c     5.40701
_cell_angle_alpha  70.49082
_cell_angle_beta   131.83433
_cell_angle_gamma  131.83433
_cell_volume       85.98651
_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 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  O1 O 0.46284 0.12386 0.12386 1.00000
  O2 O 1.00000 0.87614 0.33898 1.00000
  O3 O 1.00000 0.33898 0.87614 1.00000
  O4 O 0.53716 0.66102 0.66102 1.00000
Get direct link