Navigation

HEAS Data Platform · Materials Science Database

Ac3Fe2O9

Alexandria ALEX

Alex-ID: agm005609686 · Space group: P-3m1 (#164)

Basic Information

Formula
Ac3Fe2O9
Alex-ID
agm005609686
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
184.15
ų
Cell a
5.5539
Å
Cell b
5.5539
Å
Cell c
6.8937
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Fe2O9
Ac
3.00 · 21.4%
Fe
2.00 · 14.3%
O
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-2.7330
eV/atom
Corrected total energy
-112.1359
eV
Raw total energy
-100.3492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5383
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

A2B3C9_5_spg164

Decomposition

AcFeO3 AcO3

Computed at

2023-06-14 08:53:17.967207

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: agm005609686).

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 agm005609686
data_agm005609686
_cell_length_a     5.55392
_cell_length_b     5.55392
_cell_length_c     6.89369
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       184.15406
_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
  Ac1 Ac 0.66667 0.33333 0.65139 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.33333 0.66667 0.34861 1.00000
  Fe1 Fe 0.66667 0.33333 0.16816 1.00000
  Fe2 Fe 0.33333 0.66667 0.83184 1.00000
  O1 O 0.17402 0.82598 0.67853 1.00000
  O2 O 0.17402 0.34805 0.67853 1.00000
  O3 O 0.50000 0.50000 0.00000 1.00000
  O4 O 0.82598 0.65195 0.32147 1.00000
  O5 O 0.34805 0.17402 0.32147 1.00000
  O6 O 0.65195 0.82598 0.67853 1.00000
  O7 O 0.82598 0.17402 0.32147 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
  O9 O 0.50000 0.00000 0.00000 1.00000
Get direct link