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AcCe(FeO3)2

Alexandria ALEX

Alex-ID: agm004954516 · Space group: P1 (#1)

Basic Information

Formula
AcCe(FeO3)2
Alex-ID
agm004954516
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.24
ų
Cell a
5.7362
Å
Cell b
5.6834
Å
Cell c
5.6932
Å
α angle
60.70
°
β angle
59.33
°
γ angle
59.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCe(FeO3)2
Ac
1.00 · 10.0%
Ce
1.00 · 10.0%
Fe
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-2.8769
eV/atom
Corrected total energy
-85.4855
eV
Raw total energy
-75.8057
eV

Electronic Structure

Indirect band gap
0.3730
eV
Direct band gap
0.4354
eV
DOS at Fermi level
-1.0090
Total magnetisation
8.9505
μB

Additional Information

Prototype ID

ABC2D6_608_spg87

Decomposition

AcFeO3 CeO2 FeO

Computed at

2022-07-29 21:03:35.664912

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: agm004954516).

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 agm004954516
data_agm004954516
_cell_length_a     5.73622
_cell_length_b     5.68342
_cell_length_c     5.69322
_cell_angle_alpha  60.70430
_cell_angle_beta   59.32514
_cell_angle_gamma  59.02885
_cell_volume       130.24321
_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 0.77129 0.75649 0.69595 1.00000
  Ce1 Ce 0.29193 0.29178 0.17425 1.00000
  Fe1 Fe 0.52038 0.51571 0.45063 1.00000
  Fe2 Fe 0.01533 0.01881 0.94759 1.00000
  O1 O 0.70035 0.31657 0.15112 1.00000
  O2 O 0.25129 0.91460 0.19297 1.00000
  O3 O 0.86488 0.68244 0.24655 1.00000
  O4 O 0.31274 0.70284 0.76840 1.00000
  O5 O 0.71939 0.16719 0.76901 1.00000
  O6 O 0.21403 0.29518 0.61872 1.00000
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