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AcFe2BiO6

Alexandria ALEX

Alex-ID: agm016355705 · Space group: Imm2 (#44)

Basic Information

Formula
AcFe2BiO6
Alex-ID
agm016355705
Elements
4
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
128.33
ų
Cell a
5.6448
Å
Cell b
5.6448
Å
Cell c
5.6448
Å
α angle
119.92
°
β angle
118.84
°
γ angle
91.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcFe2BiO6
Ac
1.00 · 10.0%
Fe
2.00 · 20.0%
Bi
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-2.3051
eV/atom
Corrected total energy
-77.7145
eV
Raw total energy
-68.0348
eV

Electronic Structure

Indirect band gap
1.4242
eV
Direct band gap
1.4242
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

AcFeO3 FeBiO3

Computed at

2024-12-09 06:47:31

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: agm016355705).

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 agm016355705
data_agm016355705
_cell_length_a     5.64481
_cell_length_b     5.64481
_cell_length_c     5.64481
_cell_angle_alpha  119.92487
_cell_angle_beta   118.83770
_cell_angle_gamma  91.07756
_cell_volume       128.33476
_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 0.46649 0.00000 0.46649 1.00000
  Fe1 Fe 0.71625 0.75144 0.96481 1.00000
  Fe2 Fe 0.21336 0.24856 0.96481 1.00000
  Bi1 Bi 0.92591 0.50000 0.42591 1.00000
  O1 O 0.53158 0.53854 0.46999 1.00000
  O2 O 0.04335 0.00000 0.04335 1.00000
  O3 O 0.53158 0.06159 0.99303 1.00000
  O4 O 0.93145 0.93841 0.46999 1.00000
  O5 O 0.38424 0.50000 0.88424 1.00000
  O6 O 0.93145 0.46146 0.99303 1.00000
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