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AcSm(FeO3)2

Alexandria ALEX

Alex-ID: agm066001027 · Space group: R3 (#146)

Basic Information

Formula
AcSm(FeO3)2
Alex-ID
agm066001027
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
126.91
ų
Cell a
5.6269
Å
Cell b
5.6269
Å
Cell c
5.6269
Å
α angle
60.33
°
β angle
60.33
°
γ angle
60.33
°

Composition

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

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-2.8687
eV/atom
Corrected total energy
-84.1934
eV
Raw total energy
-74.5137
eV

Electronic Structure

Indirect band gap
1.5247
eV
Direct band gap
1.5455
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D6_234_spg5

Decomposition

SmFeO3 AcFeO3

Computed at

2024-12-20 03:38:59

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: agm066001027).

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 agm066001027
data_agm066001027
_cell_length_a     5.62692
_cell_length_b     5.62692
_cell_length_c     5.62692
_cell_angle_alpha  60.32677
_cell_angle_beta   60.32677
_cell_angle_gamma  60.32677
_cell_volume       126.90990
_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 0.22893 0.22893 0.22893 1.00000
  Sm1 Sm 0.71498 0.71498 0.71498 1.00000
  Fe1 Fe 0.48119 0.48119 0.48119 1.00000
  Fe2 Fe 0.98257 0.98257 0.98257 1.00000
  O1 O 0.32400 0.14722 0.73773 1.00000
  O2 O 0.73773 0.32400 0.14722 1.00000
  O3 O 0.14722 0.73773 0.32400 1.00000
  O4 O 0.67406 0.79602 0.25135 1.00000
  O5 O 0.25135 0.67406 0.79602 1.00000
  O6 O 0.79602 0.25135 0.67406 1.00000
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